CHEMINF descriptors Index#

Cheminf Terms#

Classes#

ACDLabsIndexName#

IRI http://semanticscience.org/resource/CHEMINF_000523
Annotations
prefLabel ACDLabsIndexName
label ACD/Labs index name
definition A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs.
source https://www.acdlabs.com/products/name/
Formal description
subClassOf MolecularEntityName

ALogPCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000305
Annotations
prefLabel ALogPCalculatedByPipelinePilot
label ALogP calculated by Pipeline Pilot
definition ALogP calculated by Pipeline Pilot
Formal description
subClassOf ALogPDescriptor

ALogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000295
Annotations
prefLabel ALogPDescriptor
altLabel ALogP
label ALogP descriptor
definition The ALogP descriptor described by Ghose and Crippen in 1986 and 1987.
Formal description
subClassOf LogPDescriptor
Subclasses ALogPCalculatedByPipelinePilot

AbsoluteConfigurationStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000519
Annotations
prefLabel AbsoluteConfigurationStereochemicalDescriptor
label absolute configuration stereochemical descriptor
definition The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S.
source https://doi.org/10.1351/goldbook.A00020
Formal description
subClassOf StereochemicalDescriptor
Subclasses RSStereochemicalDescriptor

AbsoluteSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000199
Annotations
prefLabel AbsoluteSMILESDescriptor
label absolute SMILES descriptor
definition An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm.
Formal description
subClassOf IsomericSMILESDescriptor

AcceptorFieldAtoms(Boehm,Klebe)#

IRI http://semanticscience.org/resource/CHEMINF_001512
Annotations
prefLabel AcceptorFieldAtoms(Boehm,Klebe)
label acceptor field atoms (Boehm,Klebe)
definition Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition.
doi http://dx.doi.org/10.1021/jm011039x
Formal description
subClassOf ElectronicDescriptor

AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)#

IRI http://semanticscience.org/resource/CHEMINF_001514
Annotations
prefLabel AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)
label acceptors or donors field atoms (Boehm,Klebe)
definition Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe.
doi http://dx.doi.org/10.1021/jm011039x
Formal description
subClassOf ElectronicDescriptor

AcidDissociationConstant#

IRI http://semanticscience.org/resource/CHEMINF_000194
Annotations
prefLabel AcidDissociationConstant
altLabel Ka
label acid dissociation constant
definition the acid dissociation constant, Ka, is quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions.
Formal description
subClassOf EquilibriumConstant

AcidicGroupCount#

IRI http://semanticscience.org/resource/CHEMINF_000293
Annotations
prefLabel AcidicGroupCount
label acidic group count
definition A descriptor that specifies the integer count of acidic groups in a given molecular entity.
Formal description
subClassOf CountDescriptor
Restrictions

AlanineCount#

IRI http://semanticscience.org/resource/CHEMINF_000271
Annotations
prefLabel AlanineCount
label alanine count
definition Alanine count
Formal description
subClassOf AminoAcidCount

AminoAcidCount#

IRI http://semanticscience.org/resource/CHEMINF_000270
Annotations
prefLabel AminoAcidCount
label amino acid count
definition a count of the number of amino acid residues.
Formal description
subClassOf CountDescriptor
Subclasses CysteineCount, CovalentUnitCount, ArginineCount, LeucineCount, AlanineCount, TyrosineCount, ValineCount, AspartateCount, SerineCount, AsparagineCount, TryptophanCount, ThreonineCount, ProlineCount, IsoleucineCount, MethionineCount, GlutamineCount, GlutamateCount, PhenylalanineCount, GlycineCount, LysineCount

ArginineCount#

IRI http://semanticscience.org/resource/CHEMINF_000272
Annotations
prefLabel ArginineCount
label arginine count
definition Arginine count
Formal description
subClassOf AminoAcidCount

AromaticAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000232
Annotations
prefLabel AromaticAtomCount
label aromatic atom count
definition A descriptor that provides the integer count of aromatic atoms in a given molecular entity.
Formal description
subClassOf AtomCount
Restrictions

AromaticBondCount#

IRI http://semanticscience.org/resource/CHEMINF_000243
Annotations
prefLabel AromaticBondCount
label aromatic bond count
definition A descriptor that provides the integer count of aromatic bonds in a given molecular entity.
Formal description
subClassOf BondCount
Restrictions

AromaticCycleCount#

IRI http://semanticscience.org/resource/CHEMINF_000381
Annotations
prefLabel AromaticCycleCount
label aromatic cycle count
definition Aromatic cycle count
Formal description
subClassOf CycleCount

AromaticityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000056
Annotations
prefLabel AromaticityDescriptor
label aromaticity descriptor
definition An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity.
Formal description
subClassOf ElectronicDescriptor
Subclasses BondAromaticityDescriptor
Restrictions

AsparagineCount#

IRI http://semanticscience.org/resource/CHEMINF_000273
Annotations
prefLabel AsparagineCount
label asparagine count
definition Asparagine count
Formal description
subClassOf AminoAcidCount

AspartateCount#

IRI http://semanticscience.org/resource/CHEMINF_000274
Annotations
prefLabel AspartateCount
label aspartate count
definition Aspartate count
Formal description
subClassOf AminoAcidCount

AtmosphericOHRateConstant#

IRI http://semanticscience.org/resource/CHEMINF_000434
Annotations
prefLabel AtmosphericOHRateConstant
label atmospheric OH rate constant
definition A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity.
Formal description
subClassOf PhysicalDescriptor
Restrictions

Atom#

IRI http://purl.obolibrary.org/obo/CHEBI_33250
Annotations
prefLabel Atom
label atom
Formal description
subClassOf ChemicalEntity

AtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000263
Annotations
prefLabel AtomCount
label atom count
definition A descriptor that specifies the integer count of atoms in a given molecular entity.
Formal description
subClassOf CountDescriptor
Subclasses OxygenAtomCount, IsotopeAtomCount, HeavyAtomCount, MetalAtomCount, AromaticAtomCount
Restrictions

AtomStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000205
Annotations
prefLabel AtomStereocenterCount
label atom stereocenter count
definition Atom stereocenter count
Formal description
subClassOf StereocenterCount
Subclasses DefinedAtomStereocenterCount, UndefinedAtomStereocenterCount

AtomicChargeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000264
Annotations
prefLabel AtomicChargeDensityDescriptor
label atomic charge density descriptor
definition Atomic charge density descriptor
Formal description
subClassOf ChargeDensityDescriptor
Restrictions

AtomicConnectivityIndex#

IRI http://semanticscience.org/resource/CHEMINF_000116
Annotations
prefLabel AtomicConnectivityIndex
label atomic connectivity index
definition An atomic connectivity index is an atomic descriptor that is a measure of atomic connectivity, which can take various forms (e.g. zero-order, or first-order).
Formal description
subClassOf GeometricDescriptor
Restrictions

AtomicDegree#

IRI http://semanticscience.org/resource/CHEMINF_000090
Annotations
prefLabel AtomicDegree
label atomic degree
definition The integer number of non-H substituents of an atom.
Formal description
subClassOf CountDescriptor
Restrictions

AtomicHardnessDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000097
Annotations
prefLabel AtomicHardnessDescriptor
label atomic hardness descriptor
definition An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom.
Formal description
subClassOf ChargeDelocalizationDescriptor
Restrictions

AtomicMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000084
Annotations
prefLabel AtomicMassDescriptor
label atomic mass descriptor
definition Atomic mass descriptor
Formal description
subClassOf MassDescriptor
Restrictions

AtomicOrder#

IRI http://semanticscience.org/resource/CHEMINF_000010
Annotations
prefLabel AtomicOrder
label atomic order
definition Atomic order is an atomic descriptor that specifies the ordinal position of an atom.
Formal description
subClassOf PositionalDescriptor
Restrictions

AtomicPolarizabilitySum#

IRI http://semanticscience.org/resource/CHEMINF_000002
Annotations
prefLabel AtomicPolarizabilitySum
label atomic polarizability sum
definition atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens).
Formal description
subClassOf ChargeDelocalizationDescriptor

AtomicQSARDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000112
Annotations
prefLabel AtomicQSARDescriptor
label atomic QSAR descriptor
definition An atomic QSAR descriptor is a QSAR descriptor which gives a quantitative value to some aspect of an atom which is part of a molecular entity.
Formal description
subClassOf QSARDescriptor
Restrictions

AtomicSoftnessDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000099
Annotations
prefLabel AtomicSoftnessDescriptor
label atomic softness descriptor
definition An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom.
Formal description
subClassOf ChargeDelocalizationDescriptor
Restrictions

AtomicValence#

IRI http://semanticscience.org/resource/CHEMINF_000096
Annotations
prefLabel AtomicValence
label atomic valence
definition http://goldbook.iupac.org/V06588.html]
Formal description
subClassOf ElectronicDescriptor
Restrictions

AutoignitionTemperatureDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000444
Annotations
prefLabel AutoignitionTemperatureDescriptor
label autoignition temperature descriptor
definition A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition.
Formal description
subClassOf PhysicalDescriptor
Restrictions

AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000807
Annotations
prefLabel AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092
label average molecular weight calculated by RDKit software library version 2015_09_2
definition Average molecular weight calculated by RDKit software library version 2015_09_2
Formal description
subClassOf AverageMolecularWeightDescriptor

AverageMolecularWeightDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000216
Annotations
prefLabel AverageMolecularWeightDescriptor
label average molecular weight descriptor
definition The mass of a molecule calculated using the average mass of each element weighted for its natural isotopic abundance. E.g., Carbon has two natural isotopes 12 and 13 with relative abundances of 98.9% and 1.1% to yield an average mass of 12.011 g/mol
Formal description
subClassOf MolecularMassDescriptor
Subclasses MolecularWeightCalculatedByThePubchemSoftwareLibrary, AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularWeightCalculatedByPipelinePilot, AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092, MolecularWeightOfTheCorrespondingFreeBase

AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000484
Annotations
prefLabel AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
definition Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
Formal description
subClassOf AverageMolecularWeightDescriptor

BCUT#

IRI http://semanticscience.org/resource/CHEMINF_001500
Annotations
prefLabel BCUT
label BCUT
definition Eigenvalue based descriptor noted for its utility in chemical diversity.
doi http://dx.doi.org/10.1021/ci980137x
Formal description
subClassOf TopologicalDescriptor

BasicGroupCount#

IRI http://semanticscience.org/resource/CHEMINF_000294
Annotations
prefLabel BasicGroupCount
label basic group count
definition A descriptor that specifies the integer count of basic groups in a given molecular entity.
Formal description
subClassOf CountDescriptor
Restrictions

BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000365
Annotations
prefLabel BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
definition Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf BioconcentrationFactorDescriptor

BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000366
Annotations
prefLabel BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
definition Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf BioconcentrationFactorDescriptor

BioconcentrationFactorDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000414
Annotations
prefLabel BioconcentrationFactorDescriptor
label bioconcentration factor descriptor
definition A descriptor of the ratio of the concentration of a chemical substance in an organism immersed in water to that in the surrounding water at equilibrium.
Formal description
subClassOf PhysicalDescriptor
Subclasses BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000347
Annotations
prefLabel BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01
definition The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf BoilingPointDescriptor

BoilingPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000257
Annotations
prefLabel BoilingPointDescriptor
label boiling point descriptor
definition Boiling point descriptor, The boiling point descriptor indicates the temperature at which a chemical substance undergoes a state transition from liquid to gas, at standard conditions.
Formal description
subClassOf PhysicalDescriptor
Subclasses BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

BondAromaticityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000237
Annotations
prefLabel BondAromaticityDescriptor
label bond aromaticity descriptor
definition A bond aromaticity descriptor is an aromaticity descriptor associated with a bond within a chemical entity which indicates whether that bond belongs to an aromatic system.
Formal description
subClassOf AromaticityDescriptor
Restrictions

BondChargeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000226
Annotations
prefLabel BondChargeDensityDescriptor
label bond charge density descriptor
definition Bond charge density descriptor
Formal description
subClassOf ChargeDensityDescriptor

BondCount#

IRI http://semanticscience.org/resource/CHEMINF_000233
Annotations
prefLabel BondCount
label bond count
definition A descriptor that specifies the integer count of bonds in a given molecular entity.
Formal description
subClassOf CountDescriptor
Subclasses RotatableBondCount, AromaticBondCount
Restrictions

BondDissociationEnthalpyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000252
Annotations
prefLabel BondDissociationEnthalpyDescriptor
label bond dissociation enthalpy descriptor
definition Bond dissociation enthalpy descriptor captures the enthalpy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
Formal description
subClassOf DissociationEnergyDescriptor

BondDissociationEntropyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000265
Annotations
prefLabel BondDissociationEntropyDescriptor
label bond dissociation entropy descriptor
definition Bond dissociation entropy descriptor captures the entropy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
Formal description
subClassOf DissociationEnergyDescriptor

BondDissociationGibbsEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000224
Annotations
prefLabel BondDissociationGibbsEnergyDescriptor
label bond dissociation Gibbs energy descriptor
definition Bond dissociation Gibbs energy descriptor captures the Gibbs energy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation.
Formal description
subClassOf DissociationEnergyDescriptor

BondLengthDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000132
Annotations
prefLabel BondLengthDescriptor
label bond length descriptor
definition A bond length descriptor is a dimensional extent descriptor which gives the measured or predicted (idealised) length of an atom to atom bond within a chemical entity.
Formal description
subClassOf DimensionalExtentDescriptor

BondMultiplicityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000130
Annotations
prefLabel BondMultiplicityDescriptor
label bond multiplicity descriptor
definition A bond multiplicity descriptor is a chemical descriptor that in primitive cases is defined as half of the difference between the number of bonding and antibonding electrons in a particular system, but may also be defined with relation to the strength of a single bond.
Formal description
subClassOf ElectronicDescriptor

BondOrderDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000062
Annotations
prefLabel BondOrderDescriptor
label bond order descriptor
definition A bond order descriptor is a descriptor associated with a bond in a chemical entity which indicates the order of the bond (single, double or triple).
Formal description
subClassOf GeometricDescriptor

BondPartialPiCharge#

IRI http://semanticscience.org/resource/CHEMINF_001501
Annotations
prefLabel BondPartialPiCharge
label bond partial pi charge
definition Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge).
Formal description
subClassOf ElectronicDescriptor

BondPartialSigmaCharge#

IRI http://semanticscience.org/resource/CHEMINF_001502
Annotations
prefLabel BondPartialSigmaCharge
label bond partial sigma charge
definition Descriptor that calculates bond-sigma Partial charge of a bond.
Formal description
subClassOf ElectronicDescriptor

BondPartialTotalCharge#

IRI http://semanticscience.org/resource/CHEMINF_001503
Annotations
prefLabel BondPartialTotalCharge
label bond partial total charge
definition Descriptor that calculates bond-total Partial charge of a bond.
Formal description
subClassOf ElectronicDescriptor

BondPolarizabilities#

IRI http://semanticscience.org/resource/CHEMINF_001100
Annotations
prefLabel BondPolarizabilities
label Bond Polarizabilities
definition Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).
Formal description
subClassOf ElectronicDescriptor
Restrictions

BondSigmaElectronegativity#

IRI http://semanticscience.org/resource/CHEMINF_001504
Annotations
prefLabel BondSigmaElectronegativity
label bond sigma electronegativity
definition Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond.
Formal description
subClassOf ElectronicDescriptor

BondStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000213
Annotations
prefLabel BondStereocenterCount
label bond stereocenter count
definition Bond stereocenter count
Formal description
subClassOf StereocenterCount
Subclasses DefinedBondStereocenterCount, UndefinedBondStereocenterCount

BondsToAtom#

IRI http://semanticscience.org/resource/CHEMINF_001505
Annotations
prefLabel BondsToAtom
label bonds to Atom
definition Descriptor based on the number of bonds on the shortest path between two atoms (topological distance).
Formal description
subClassOf TopologicalDescriptor

CASRegistryNumber#

IRI http://semanticscience.org/resource/CHEMINF_000446
Annotations
prefLabel CASRegistryNumber
label CAS registry number
definition Identifier used by the Chemical Abstracts Service database.
Formal description
subClassOf ChemicalDatabaseIdentifier

CanonicalSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000007
Annotations
prefLabel CanonicalSMILESDescriptor
label canonical SMILES descriptor
definition A canonical SMILES descriptor is a SMILES descriptor that is produced using a canonicalization algorithm which results in one special generic SMILES among all valid possibilities.
Formal description
subClassOf SMILESDescriptor
Subclasses CanonicalSmilesGeneratedByOEChem

CanonicalSmilesGeneratedByOEChem#

IRI http://semanticscience.org/resource/CHEMINF_000376
Annotations
prefLabel CanonicalSmilesGeneratedByOEChem
label canonical smiles generated by OEChem
definition Canonical smiles generated by OEChem
Formal description
subClassOf CanonicalSMILESDescriptor

CarbonConnectivityIndex(order0)#

IRI http://semanticscience.org/resource/CHEMINF_001534
Annotations
prefLabel CarbonConnectivityIndex(order0)
label carbon connectivity index (order 0)
definition Descriptor that calculates the carbon connectivity index (order 0).
Formal description
subClassOf TopologicalDescriptor

CarbonConnectivityIndex(order1)#

IRI http://semanticscience.org/resource/CHEMINF_001537
Annotations
prefLabel CarbonConnectivityIndex(order1)
label carbon connectivity index (order 1)
definition Descriptor that calculates carbon connectivity index (order 1).
Formal description
subClassOf TopologicalDescriptor

CarbonTypes#

IRI http://semanticscience.org/resource/CHEMINF_001533
Annotations
prefLabel CarbonTypes
label carbon types
definition Characterizes the carbon connectivity in terms of hybridization
Formal description
subClassOf TopologicalDescriptor

ChEBIIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000407
Annotations
prefLabel ChEBIIdentifier
label ChEBI identifier
definition Database identifier used by ChEBI.
Formal description
subClassOf ChemicalDatabaseIdentifier

ChEBIName#

IRI http://semanticscience.org/resource/CHEMINF_000550
Annotations
prefLabel ChEBIName
label ChEBI name
definition ChEBI name
Formal description
subClassOf PreferredName

ChEMBLIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000412
Annotations
prefLabel ChEMBLIdentifier
label ChEMBL identifier
definition Identifier used by the ChEMBL database for compounds, assays, target, etc.
Formal description
subClassOf ChemicalDatabaseIdentifier

ChargeDelocalizationDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000094
Annotations
prefLabel ChargeDelocalizationDescriptor
label charge delocalization descriptor
definition Charge delocalization descriptor
Formal description
subClassOf ElectronicDescriptor
Subclasses MolarRefractivity, IonizationEnergyDescriptor, AtomicSoftnessDescriptor, MolecularPolarizability, AtomicHardnessDescriptor, AtomicPolarizabilitySum

ChargeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000231
Annotations
prefLabel ChargeDensityDescriptor
label charge density descriptor
definition A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity.
Formal description
subClassOf ElectronicDescriptor
Subclasses AtomicChargeDensityDescriptor, BondChargeDensityDescriptor
Restrictions

ChargeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000131
Annotations
prefLabel ChargeDescriptor
label charge descriptor
definition A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity.
Formal description
subClassOf ElectronicDescriptor
Subclasses TotalFormalChargeDescriptor, PartialChargeDescriptor, FormalChargeDescriptor
Restrictions

ChargeWeightedPartialNegativeSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000153
Annotations
prefLabel ChargeWeightedPartialNegativeSurfaceArea
altLabel PNSA-3
label charge weighted partial negative surface area
definition charge weighted partial negative surface area
Formal description
subClassOf SurfaceAreaDescriptor

ChargeWeightedPartialPositiveSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000008
Annotations
prefLabel ChargeWeightedPartialPositiveSurfaceArea
altLabel PPSA-3
label charge weighted partial positive surface area
definition charge weighted partial positive surface area
Formal description
subClassOf SurfaceAreaDescriptor

ChemSpiderIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000405
Annotations
prefLabel ChemSpiderIdentifier
label ChemSpider identifier
definition Database identifier used by ChemSpider.
Formal description
subClassOf ChemicalDatabaseIdentifier

ChemSpiderTitle#

IRI http://semanticscience.org/resource/CHEMINF_000476
Annotations
prefLabel ChemSpiderTitle
label ChemSpider title
definition ChemSpider title
Formal description
subClassOf ChemSpiderValidatedSynonym

ChemSpiderUnvalidatedSynonym#

IRI http://semanticscience.org/resource/CHEMINF_000466
Annotations
prefLabel ChemSpiderUnvalidatedSynonym
label ChemSpider unvalidated synonym
definition ChemSpider unvalidated synonym
Formal description
subClassOf MolecularEntityName

ChemSpiderValidatedSynonym#

IRI http://semanticscience.org/resource/CHEMINF_000465
Annotations
prefLabel ChemSpiderValidatedSynonym
label ChemSpider validated synonym
definition ChemSpider validated synonym
Formal description
subClassOf PreferredName
Subclasses ChemSpiderTitle

ChemicalConnectivityTable#

IRI http://semanticscience.org/resource/CHEMINF_000055
Annotations
prefLabel ChemicalConnectivityTable
label chemical connectivity table
definition A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity.
Formal description
subClassOf StructuralDescriptor
Restrictions

ChemicalDatabaseIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000464
Annotations
prefLabel ChemicalDatabaseIdentifier
label chemical database identifier
definition Chemical database identifier
Formal description
subClassOf IdentifyingDescriptor
Subclasses SwissLipidsIdentifier, PubChemIdentifier, CASRegistryNumber, ECNumber, GenBankNucleotideIdentifier, ReactomeIdentifier, ValidatedChemicalDatabaseIdentifier, UniqueIngredientIdentifier, HMDBIdentifier, RTECSIdentifier, GenBankProteinIdentifier, KEGGIdentifier, DrugBankIdentifier, ChemSpiderIdentifier, MolMeDBIdentifier, NationalServiceCenterNumber, ChEBIIdentifier, LipidMapsIdentifier, PDBLigandIdentifier, EuropeanRegistryOfMaterialsIdentifier, PDBStructureIdentifier, ChEMBLIdentifier

ChemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000123
Annotations
prefLabel ChemicalDescriptor
label chemical descriptor
definition A chemical descriptor is a data item (quantity or value) about a chemical entity that conforms to a specification for how it is calculated, measured or recorded.
Formal description
subClassOf Thing
Subclasses EnergeticDescriptor, PhysicalDescriptor, StructuralDescriptor, TopologicalDescriptor, ConstitutionalDescriptor, ElectronicDescriptor, QSARDescriptor, GeometricDescriptor, IdentifyingDescriptor, PositionalDescriptor, StereochemicalDescriptor, NumericChemicalDescriptor, TextualChemicalDescriptor, ChemicalSubstanceDescriptor
Restrictions

ChemicalEntity#

IRI http://semanticscience.org/resource/CHEMINF_000000
Annotations
prefLabel ChemicalEntity
label chemical entity
definition A chemical entity is any molecular entity or chemical substance.
Formal description
subClassOf Thing
Subclasses ChemicalSubstance, MolecularEntity, Atom

ChemicalGraph#

IRI http://semanticscience.org/resource/CHEMINF_000400
Annotations
prefLabel ChemicalGraph
label chemical graph
definition A chemical graph is a structural descriptor in which the connectivity and constitution of the chemical entity are described in terms of a mathematical graph, usually with atoms as vertices and bonds as edges, but other variants exist.
Formal description
subClassOf StructuralDescriptor

ChemicalSubstance#

IRI http://semanticscience.org/resource/CHEMINF_000266
Annotations
prefLabel ChemicalSubstance
label chemical substance
definition Chemical substance, http://goldbook.iupac.org/C01039.html]
Formal description
subClassOf ChemicalEntity

ChemicalSubstanceDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000513
Annotations
prefLabel ChemicalSubstanceDescriptor
label chemical substance descriptor
definition Chemical substance descriptor
Formal description
subClassOf ChemicalDescriptor

ChiChainIndices#

IRI http://semanticscience.org/resource/CHEMINF_001506
Annotations
prefLabel ChiChainIndices
label chi chain indices
definition Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7.
Formal description
subClassOf TopologicalDescriptor

ChiClusterIndices#

IRI http://semanticscience.org/resource/CHEMINF_001507
Annotations
prefLabel ChiClusterIndices
label chi cluster indices
definition Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6.
Formal description
subClassOf TopologicalDescriptor

ChiPathIndices#

IRI http://semanticscience.org/resource/CHEMINF_001508
Annotations
prefLabel ChiPathIndices
label chi path indices
definition Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7.
Formal description
subClassOf TopologicalDescriptor

ChiPathMinusclusterIndices#

IRI http://semanticscience.org/resource/CHEMINF_001509
Annotations
prefLabel ChiPathMinusclusterIndices
label chi path-cluster indices
definition Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6.
Formal description
subClassOf TopologicalDescriptor

CisMinustransStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000080
Annotations
prefLabel CisMinustransStereochemicalDescriptor
label cis-trans stereochemical descriptor
definition Cis-trans stereochemical descriptor, http://goldbook.iupac.org/C01092.html]
Formal description
subClassOf RelativeConfigurationStereochemicalDescriptor
Subclasses TransStereochemicalDescriptor, CisStereochemicalDescriptor

CisStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000081
Annotations
prefLabel CisStereochemicalDescriptor
label cis stereochemical descriptor
definition Cis stereochemical descriptor
Formal description
subClassOf CisMinustransStereochemicalDescriptor

CollectionOf3DAtomicCoordinates#

IRI http://semanticscience.org/resource/CHEMINF_000178
Annotations
prefLabel CollectionOf3DAtomicCoordinates
label collection of 3D atomic coordinates
definition Collection of 3D atomic coordinates
Formal description
subClassOf CollectionOf3DCoordinates

CollectionOf3DCoordinates#

IRI http://semanticscience.org/resource/CHEMINF_000177
Annotations
prefLabel CollectionOf3DCoordinates
label collection of 3D coordinates
definition Collection of 3D coordinates
Formal description
subClassOf StructuralDescriptor
Subclasses CollectionOf3DAtomicCoordinates

ComplexityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000219
Annotations
prefLabel ComplexityDescriptor
label complexity descriptor
definition A complexity descriptor denotes the how complicated a structure is, seen from both the point of view of the elements contained and its structural features .
Formal description
subClassOf StructuralDescriptor
Subclasses FragmentComplexityDescriptor, StructureComplexityCalculatedByCactvs

ConformerVolumeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000269
Annotations
prefLabel ConformerVolumeDescriptor
label conformer volume descriptor
definition Conformer volume descriptor
Formal description
subClassOf VolumeDescriptor

ConnectivitySMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_001104
Annotations
prefLabel ConnectivitySMILESDescriptor
label connectivity SMILES descriptor
definition A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information.
Formal description
subClassOf SMILESDescriptor

ConstitutionalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000136
Annotations
prefLabel ConstitutionalDescriptor
label constitutional descriptor
definition Constitutional descriptor
Formal description
subClassOf ChemicalDescriptor
Subclasses CountDescriptor, PeriodOfAnAtom, MolecularFormula, PiMinuscontactOfTwoAtoms, GroupOfAnAtom, ProtonBelongingToAnAromaticSystem, ProtonBelongingToAPiMinussystem

CountDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000209
Annotations
prefLabel CountDescriptor
label count descriptor
definition A count descriptor is a chemical descriptor which is calculated by counting the number of features of a certain kind which are present in the chemical entity.
Formal description
subClassOf ConstitutionalDescriptor
Subclasses BasicGroupCount, AtomicDegree, AtomCount, AminoAcidCount, BondCount, HydrogenBondAcceptorCount, StereocenterCount, CovalentUnitCount, EffectiveRotorCount, StructuralAlertCount, HydrogenBondDonorCount, CycleCount, NeutronCount, SizeOfLargestChain, TautomerCount, PiMinussystemSize, ZagrebIndex, AcidicGroupCount, ProtonCount

CovalentUnitCount#

IRI http://semanticscience.org/resource/CHEMINF_000280
Annotations
prefLabel CovalentUnitCount, HistidineCount
label covalent unit count, histidine count
definition The number of covalent units (molecule / ion) in a chemical structure
Formal description
subClassOf AminoAcidCount, CountDescriptor
Subclasses CovalentUnitCountGeneratedByPubchemSoftwareLibrary

CovalentUnitCountGeneratedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000369
Annotations
prefLabel CovalentUnitCountGeneratedByPubchemSoftwareLibrary
label covalent unit count generated by pubchem software library
definition Covalent unit count generated by pubchem software library
Formal description
subClassOf CovalentUnitCount

CycleBasis#

IRI http://semanticscience.org/resource/CHEMINF_000105
Annotations
prefLabel CycleBasis
label cycle basis
definition The cycle basis of a molecular structure is the smallest set of cycles (closed paths) formed in the graph representation of the structure, from which all other cycles can be computed.
Formal description
subClassOf StructuralDescriptor

CycleCount#

IRI http://semanticscience.org/resource/CHEMINF_000380
Annotations
prefLabel CycleCount
label cycle count
definition Cycle count
Formal description
subClassOf CountDescriptor
Subclasses AromaticCycleCount

CysteineCount#

IRI http://semanticscience.org/resource/CHEMINF_000275
Annotations
prefLabel CysteineCount
label cysteine count
definition Cysteine count
Formal description
subClassOf AminoAcidCount

DLStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000051
Annotations
prefLabel DLStereochemicalDescriptor
label DL stereochemical descriptor
definition DL stereochemical descriptor
Formal description
subClassOf RelativeConfigurationStereochemicalDescriptor
Subclasses LStereochemicalDescriptor, DStereochemicalDescriptor
Restrictions

DPSAMinus1#

IRI http://semanticscience.org/resource/CHEMINF_000154
Annotations
prefLabel DPSAMinus1
altLabel DPSA-1
label DPSA-1
definition difference of PPSA-1 and PNSA-1
Formal description
subClassOf SurfaceAreaDescriptor

DPSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000155
Annotations
prefLabel DPSAMinus2
altLabel DPSA-2
label DPSA-2
definition difference of FPSA-2 and PNSA-2
Formal description
subClassOf SurfaceAreaDescriptor

DPSAMinus3#

IRI http://semanticscience.org/resource/CHEMINF_000156
Annotations
prefLabel DPSAMinus3
altLabel DPSA-3
label DPSA-3
definition difference of PPSA-3 and PNSA-3
Formal description
subClassOf SurfaceAreaDescriptor

DStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000052
Annotations
prefLabel DStereochemicalDescriptor
label D stereochemical descriptor
definition D stereochemical descriptor
Formal description
subClassOf DLStereochemicalDescriptor

DefinedAtomStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000206
Annotations
prefLabel DefinedAtomStereocenterCount
label defined atom stereocenter count
definition Defined atom stereocenter count
Formal description
subClassOf AtomStereocenterCount
Subclasses DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000370
Annotations
prefLabel DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
label defined atom stereocenter count generated by the pubchem software library
definition Defined atom stereocenter count generated by the pubchem software library
Formal description
subClassOf DefinedAtomStereocenterCount

DefinedBondStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000214
Annotations
prefLabel DefinedBondStereocenterCount
label defined bond stereocenter count
definition Defined bond stereocenter count
Formal description
subClassOf BondStereocenterCount
Subclasses DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary

DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000371
Annotations
prefLabel DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary
label defined bond stereocenter count generated by pubchem software library
definition Defined bond stereocenter count generated by pubchem software library
Formal description
subClassOf DefinedBondStereocenterCount

DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000359
Annotations
prefLabel DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label density calculated by ACD/Labs PhysChem software library version 12.01
definition Density that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf DensityDescriptor

DensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000416
Annotations
prefLabel DensityDescriptor
label density descriptor
definition A descriptor of the density of a given substance at a given temperature and pressure.
Formal description
subClassOf PhysicalDescriptor
Subclasses DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

DimensionalExtentDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000060
Annotations
prefLabel DimensionalExtentDescriptor
label dimensional extent descriptor
definition A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity.
Formal description
subClassOf GeometricDescriptor
Subclasses SurfaceAreaDescriptor, VolumeDescriptor, BondLengthDescriptor

DissociationEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000210
Annotations
prefLabel DissociationEnergyDescriptor
label dissociation energy descriptor
definition A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity.
Formal description
subClassOf EnergeticDescriptor
Subclasses BondDissociationEntropyDescriptor, BondDissociationEnthalpyDescriptor, BondDissociationGibbsEnergyDescriptor

DistanceToAtom#

IRI http://semanticscience.org/resource/CHEMINF_001540
Annotations
prefLabel DistanceToAtom
label distance to atom
definition Descriptor that calculates the 3D distance between two atoms.
Formal description
subClassOf GeometricDescriptor

DonorFieldAtoms(Boehm,Klebe)#

IRI http://semanticscience.org/resource/CHEMINF_001515
Annotations
prefLabel DonorFieldAtoms(Boehm,Klebe)
label donor field atoms (Boehm,Klebe)
definition Counts the number of donor field atoms for an amino hydrogen probe.
doi http://dx.doi.org/10.1021/jm011039x
Formal description
subClassOf ElectronicDescriptor

DrugBankIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000406
Annotations
prefLabel DrugBankIdentifier
label DrugBank identifier
definition Database identifier used by DrugBank.
Formal description
subClassOf ChemicalDatabaseIdentifier

DrugTradeName#

IRI http://semanticscience.org/resource/CHEMINF_000561
Annotations
prefLabel DrugTradeName
label drug trade name
definition Drug trade name
Formal description
subClassOf MolecularEntityName

ECNumber#

IRI http://semanticscience.org/resource/CHEMINF_000447
Annotations
prefLabel ECNumber, EINECSNo, EuropeanCommunityNumber
label EC number, EINECS No, European Community number
definition A seven-digit identifier for chemical substances for regulatory purposes within the European Union.
Formal description
subClassOf ChemicalDatabaseIdentifier

EccentricConnectivityIndexDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000192
Annotations
prefLabel EccentricConnectivityIndexDescriptor
altLabel EccentricConnectivityIndex
label eccentric connectivity index descriptor
definition Eccentric connectivity index descriptor
Formal description
subClassOf TopologicalDescriptor

EffectivePolarizability#

IRI http://semanticscience.org/resource/CHEMINF_001541
Annotations
prefLabel EffectivePolarizability
label effective polarizability
definition Descriptor that calculates the effective polarizability of a given heavy atom.
Formal description
subClassOf ElectronicDescriptor

EffectiveRotorCount#

IRI http://semanticscience.org/resource/CHEMINF_000267
Annotations
prefLabel EffectiveRotorCount
label effective rotor count
definition A count descriptor that takes into account flexibility of rings and rotatable bonds.
Formal description
subClassOf CountDescriptor

ElectronegativityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000122
Annotations
prefLabel ElectronegativityDescriptor
label electronegativity descriptor
definition An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom.
Formal description
subClassOf ElectronicDescriptor
Restrictions

ElectronicDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000087
Annotations
prefLabel ElectronicDescriptor
label electronic descriptor
definition Electronic descriptor
Formal description
subClassOf ChemicalDescriptor
Subclasses ChargeDescriptor, PartialPiCharge, AromaticityDescriptor, EffectivePolarizability, ChargeDensityDescriptor, OxidationState, BondMultiplicityDescriptor, ChargeDelocalizationDescriptor, AtomicValence, BondSigmaElectronegativity, HighestOccupiedMolecularOrbitalEnergy, ProtonTotalPartialCharge, HybridizationDescriptor, RelativePermittivityDescriptor, AcceptorFieldAtoms(Boehm,Klebe), PartialTotalCharge(MMFF94), BondPartialTotalCharge, DonorFieldAtoms(Boehm,Klebe), AcceptorsOrDonorsFieldAtoms(Boehm,Klebe), ElectronegativityDescriptor, InductiveAtomicHardness, LowestUnoccupiedMolecularOrbitalEnergy, HydrogenBondDonors(Daylight), PartialSigmaCharge, BondPolarizabilities, EquilibriumConstant, PiElectronegativity, BondPartialSigmaCharge, HydrogenBondAcceptors(Daylight), BondPartialPiCharge, TAERECONDescriptorsForAminoAcidSequences

EnergeticDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000016
Annotations
prefLabel EnergeticDescriptor
label energetic descriptor
definition An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses EnergyBandGap, FormationEnergyDescriptor, SolvationEnergyDescriptor, DissociationEnergyDescriptor

EnergyBandGap#

IRI http://semanticscience.org/resource/CHEMINF_000487
Annotations
prefLabel EnergyBandGap
label energy band gap
definition Energy band gap
Formal description
subClassOf EnergeticDescriptor

EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000361
Annotations
prefLabel EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01
definition Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf EnthalpyOfVaporizationDescriptor

EnthalpyOfVaporizationDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000418
Annotations
prefLabel EnthalpyOfVaporizationDescriptor
label enthalpy of vaporization descriptor
definition A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure.
Formal description
subClassOf PhysicalDescriptor
Subclasses EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

EquilibriumConstant#

IRI http://semanticscience.org/resource/CHEMINF_000193
Annotations
prefLabel EquilibriumConstant
label equilibrium constant
definition Equilibrium constant
Formal description
subClassOf ElectronicDescriptor
Subclasses PKa, AcidDissociationConstant

EuropeanRegistryOfMaterialsIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000569
Annotations
prefLabel EuropeanRegistryOfMaterialsIdentifier
label European Registry of Materials identifier
definition https://nanocommons.github.io/identifiers/).
Formal description
subClassOf ChemicalDatabaseIdentifier

EvaporationRateDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000443
Annotations
prefLabel EvaporationRateDescriptor
label evaporation rate descriptor
definition A physical descriptor of the rate of evaporation of a liquid under standard conditions.
Formal description
subClassOf PhysicalDescriptor
Restrictions

ExactMassCalculatedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000338
Annotations
prefLabel ExactMassCalculatedByPubchemSoftwareLibrary
label exact mass calculated by pubchem software library
definition Exact mass calculated by pubchem software library
Formal description
subClassOf ExactMassDescriptor

ExactMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000217
Annotations
prefLabel ExactMassDescriptor
label exact mass descriptor
definition an exact mass descriptor corresponds to the mass of the most intense molecule/ion peak in an MS spec, and when calculated denotes the mass of an ion or a molecule containing most likely isotopic composition for a single random molecule.
Formal description
subClassOf MolecularMassDescriptor
Subclasses ExactMassCalculatedByPubchemSoftwareLibrary

FNSAMinus1#

IRI http://semanticscience.org/resource/CHEMINF_000160
Annotations
prefLabel FNSAMinus1
altLabel FNSA-1
label FNSA-1
definition PNSA-1 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

FNSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000161
Annotations
prefLabel FNSAMinus2
altLabel FNSA-2
label FNSA-2
definition PNSA-2 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

FNSAMinus3#

IRI http://semanticscience.org/resource/CHEMINF_000162
Annotations
prefLabel FNSAMinus3
altLabel FNSA-3
label FNSA-3
definition PNSA-3 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

FPSAMinus1#

IRI http://semanticscience.org/resource/CHEMINF_000157
Annotations
prefLabel FPSAMinus1
altLabel FPSA-1
label FPSA-1
definition PPSA-1 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

FPSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000158
Annotations
prefLabel FPSAMinus2
altLabel FPSA-2
label FPSA-2
definition PPSA-2 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

FPSAMinus3#

IRI http://semanticscience.org/resource/CHEMINF_000159
Annotations
prefLabel FPSAMinus3
altLabel FPSA-3
label FPSA-3
definition PPSA-3 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

File#

IRI http://semanticscience.org/resource/CHEMINF_000057
Annotations
prefLabel File, MeltMassFlowRate
label file, melt mass flow rate
Formal description
subClassOf PhysicalDescriptor
Subclasses MOLfile

FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000360
Annotations
prefLabel FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label flash point calculated by ACD/Labs PhysChem software library version 12.01
definition Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf FlashPointDescriptor

FlashPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000417
Annotations
prefLabel FlashPointDescriptor
label flash point descriptor
definition A descriptor of the flash point of a substance at a given pressure.
The flash point is the minimum temperature at which a mixture of the substance with air can be ignited, within its explosive range.
Formal description
subClassOf PhysicalDescriptor
Subclasses FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

FormalChargeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000118
Annotations
prefLabel FormalChargeDescriptor
label formal charge descriptor
definition The formal charge gives the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
The formal charge of any atom in a molecule can be calculated by the following equation: FC = number of valence electrons of the atom in isolation (atom in ground state) - number of non-bonding electrons on this atom in the molecule - half the total number of electrons shared in covalent bonds with other atoms in the molecule. [source:wikipedia]
Formal description
subClassOf ChargeDescriptor
Restrictions

FormationEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000207
Annotations
prefLabel FormationEnergyDescriptor
label formation energy descriptor
definition A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity.
Formal description
subClassOf EnergeticDescriptor
Subclasses FormationEntropyDescriptor, FormationEnthalpyDescriptor, FormationGibbsEnergyDescriptor

FormationEnthalpyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000241
Annotations
prefLabel FormationEnthalpyDescriptor
label formation enthalpy descriptor
definition Molecular entity formation enthaply descriptor captures the enthalpy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
Formal description
subClassOf FormationEnergyDescriptor
Restrictions

FormationEntropyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000260
Annotations
prefLabel FormationEntropyDescriptor
label formation entropy descriptor
definition Molecular entity formaiton entropy descriptor captures the entropy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
Formal description
subClassOf FormationEnergyDescriptor
Restrictions

FormationGibbsEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000239
Annotations
prefLabel FormationGibbsEnergyDescriptor
label formation Gibbs energy descriptor
definition The formation Gibbs energy descriptor captures the Gibbs energy associated with the formation of a molecular entity, relative to the standard state of constituent atoms. This can be measured, calculated in vacuo, or calculated with respect to a specific solvent, at a particular temperature and pressure. When calculated, the formation Gibbs energy value depends on the molecular conformation.
Formal description
subClassOf FormationEnergyDescriptor
Restrictions

FragmentComplexityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000180
Annotations
prefLabel FragmentComplexityDescriptor
altLabel FragmentComplexity
label fragment complexity descriptor
definition defined as @cdk.cite{Nilakantan06}
Formal description
subClassOf ComplexityDescriptor

FreezingPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000432
Annotations
prefLabel FreezingPointDescriptor
label freezing point descriptor
definition A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions.
Formal description
subClassOf PhysicalDescriptor
Restrictions

FunctionalGroupDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000068
Annotations
prefLabel FunctionalGroupDescriptor
label functional group descriptor
definition A functional group descriptor is a structural descriptor which describes specific groups of atoms within molecules that are responsible for the characteristic chemical reactions of those molecules.
Formal description
subClassOf StructuralDescriptor
Restrictions

FusedCycles#

IRI http://semanticscience.org/resource/CHEMINF_000110
Annotations
prefLabel FusedCycles
label fused cycles
definition The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond.
Formal description
subClassOf StructuralDescriptor
Restrictions

GenBankNucleotideIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000304
Annotations
prefLabel GenBankNucleotideIdentifier
label GenBank Nucleotide Identifier
definition GenBank Nucleotide Identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

GenBankProteinIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000303
Annotations
prefLabel GenBankProteinIdentifier
label GenBank Protein Identifier
definition GenBank Protein Identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

GenericSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000149
Annotations
prefLabel GenericSMILESDescriptor
label generic SMILES descriptor
definition a generic SMILES descriptor is a SMILES descriptor that denotes only the labeled molecular graph (i.e. atoms and bonds, but no chiral or isotopic information).
Formal description
subClassOf SMILESDescriptor

GeometricDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000093
Annotations
prefLabel GeometricDescriptor
label geometric descriptor
definition A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.
Formal description
subClassOf ChemicalDescriptor
Subclasses RatioOfLengthToBreadthDescriptor, DimensionalExtentDescriptor, AtomicConnectivityIndex, GravitationalIndex, BondOrderDescriptor, MomentsOfInertia, VertexAdjacencyMatrixDescriptor, DistanceToAtom

GlutamateCount#

IRI http://semanticscience.org/resource/CHEMINF_000277
Annotations
prefLabel GlutamateCount
label glutamate count
definition Glutamate count
Formal description
subClassOf AminoAcidCount

GlutamineCount#

IRI http://semanticscience.org/resource/CHEMINF_000278
Annotations
prefLabel GlutamineCount
label glutamine count
definition Glutamine count
Formal description
subClassOf AminoAcidCount

GlycineCount#

IRI http://semanticscience.org/resource/CHEMINF_000279
Annotations
prefLabel GlycineCount
label glycine count
definition Glycine count
Formal description
subClassOf AminoAcidCount

GravitationalIndex#

IRI http://semanticscience.org/resource/CHEMINF_001510
Annotations
prefLabel GravitationalIndex
label gravitational index
definition Descriptor characterizing the mass distribution of the molecule.
doi http://dx.doi.org/10.1021/jp953224q
Formal description
subClassOf GeometricDescriptor
Subclasses GravitationalIndex(squareAndCubeRoots)

GravitationalIndex(squareAndCubeRoots)#

IRI http://semanticscience.org/resource/CHEMINF_001511
Annotations
prefLabel GravitationalIndex(squareAndCubeRoots)
label gravitational index (square and cube roots)
definition Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index.
doi http://dx.doi.org/10.1021/ci980029a
Formal description
subClassOf GravitationalIndex

GroupOfAnAtom#

IRI http://semanticscience.org/resource/CHEMINF_000516
Annotations
prefLabel GroupOfAnAtom
label group of an atom
definition Descriptor that returns the group in the periodic table of a given atom.
Formal description
subClassOf ConstitutionalDescriptor

HMDBIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000408
Annotations
prefLabel HMDBIdentifier
label HMDB identifier
definition Database identifier used by Human Metabolome Database.
Formal description
subClassOf ChemicalDatabaseIdentifier

HeavyAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000300
Annotations
prefLabel HeavyAtomCount
label heavy atom count
definition The number of non-hydrogen atoms
Formal description
subClassOf AtomCount
Subclasses HeavyAtomCountGeneratedByPubchemSoftwareLibrary

HeavyAtomCountGeneratedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000373
Annotations
prefLabel HeavyAtomCountGeneratedByPubchemSoftwareLibrary
label heavy atom count generated by pubchem software library
definition Heavy atom count generated by pubchem software library
Formal description
subClassOf HeavyAtomCount

HenrysLawConstant#

IRI http://semanticscience.org/resource/CHEMINF_000433
Annotations
prefLabel HenrysLawConstant
label Henry's Law constant
definition Henry's law, formulated by William Henry in 1803, states "At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid." Henry's law can be put into mathematical terms (at constant temperature) as
p = kHc
where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry's law constant, depends on the solute, the solvent and the temperature.
Formal description
subClassOf PhysicalDescriptor
Restrictions

HighestOccupiedMolecularOrbitalEnergy#

IRI http://semanticscience.org/resource/CHEMINF_000291
Annotations
prefLabel HighestOccupiedMolecularOrbitalEnergy
label Highest Occupied Molecular Orbital Energy
definition A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity.
Formal description
subClassOf ElectronicDescriptor
Restrictions

HybridizationDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000095
Annotations
prefLabel HybridizationDescriptor
label hybridization descriptor
definition A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity.
Formal description
subClassOf ElectronicDescriptor
Subclasses HybridizationDescriptor(VSEPR)
Restrictions

HybridizationDescriptor(VSEPR)#

IRI http://semanticscience.org/resource/CHEMINF_000296
Annotations
prefLabel HybridizationDescriptor(VSEPR)
label hybridization descriptor (VSEPR)
definition Hybridization descriptor (VSEPR)
Formal description
subClassOf HybridizationDescriptor

HybridizationRatio#

IRI http://semanticscience.org/resource/CHEMINF_001542
Annotations
prefLabel HybridizationRatio
label hybridization ratio
definition Characterizes molecular complexity in terms of carbon hybridization states.
Formal description
subClassOf TopologicalDescriptor

HydrogenBondAcceptorCount#

IRI http://semanticscience.org/resource/CHEMINF_000245
Annotations
prefLabel HydrogenBondAcceptorCount
label hydrogen bond acceptor count
definition A descriptor that reflects the integer number of hydrogen bond acceptors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) capable of accepting a hydrogen bond.
Formal description
subClassOf CountDescriptor
Subclasses HydrogenBondAcceptorCountCalculatedByCactvs, HydrogenBondAcceptorCountCalculatedByPipelinePilot, HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092
Restrictions

HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000345
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01
definition Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000388
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByCactvs
label hydrogen bond acceptor count calculated by cactvs
definition Hydrogen bond acceptor count calculated by cactvs
Formal description
subClassOf HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000309
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByPipelinePilot
label hydrogen bond acceptor count calculated by pipeline pilot
definition Hydrogen bond acceptor count calculated by pipeline pilot
Formal description
subClassOf HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000803
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092
label hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2
definition Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2
Formal description
subClassOf HydrogenBondAcceptorCount

HydrogenBondAcceptors(Daylight)#

IRI http://semanticscience.org/resource/CHEMINF_001513
Annotations
prefLabel HydrogenBondAcceptors(Daylight)
label hydrogen bond acceptors (Daylight)
definition Descriptor that calculates the number of hydrogen bond acceptors (by Daylight).
Formal description
subClassOf ElectronicDescriptor

HydrogenBondDonorCount#

IRI http://semanticscience.org/resource/CHEMINF_000244
Annotations
prefLabel HydrogenBondDonorCount
label hydrogen bond donor count
definition A descriptor that reflects the integer number of hydrogen bond donors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) that have covalently attached to them partially positively charged hydrogen atoms that are capable of participating in a hydrogen bond.
Formal description
subClassOf CountDescriptor
Subclasses HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondDonorCountCalculatedByPipelinePilot, HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondDonorCountCalculatedByCactvs
Restrictions

HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000346
Annotations
prefLabel HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01
definition Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000387
Annotations
prefLabel HydrogenBondDonorCountCalculatedByCactvs
label hydrogen bond donor count calculated by cactvs
definition Hydrogen bond donor count calculated by cactvs
Formal description
subClassOf HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000310
Annotations
prefLabel HydrogenBondDonorCountCalculatedByPipelinePilot
label hydrogen bond donor count calculated by pipeline pilot
definition Hydrogen bond donor count calculated by pipeline pilot
Formal description
subClassOf HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000804
Annotations
prefLabel HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092
label hydrogen bond donor count calculated by RDKit software library version 2015_09_2
definition Hydrogen bond donor count calculated by RDKit software library version 2015_09_2
Formal description
subClassOf HydrogenBondDonorCount

HydrogenBondDonors(Daylight)#

IRI http://semanticscience.org/resource/CHEMINF_001516
Annotations
prefLabel HydrogenBondDonors(Daylight)
label hydrogen bond donors (Daylight)
definition Descriptor that calculates the number of hydrogen bond donors (by Daylight).
Formal description
subClassOf ElectronicDescriptor

IUPACName#

IRI http://semanticscience.org/resource/CHEMINF_000107
Annotations
prefLabel IUPACName
label IUPAC name
definition An IUPAC name is a systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC).
Formal description
subClassOf SystematicName
Subclasses IUPACNameGeneratedByLexiChem

IUPACNameGeneratedByLexiChem#

IRI http://semanticscience.org/resource/CHEMINF_000382
Annotations
prefLabel IUPACNameGeneratedByLexiChem
label IUPAC Name generated by LexiChem
definition IUPAC Name generated by LexiChem
Formal description
subClassOf IUPACName

IdentifyingDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000061
Annotations
prefLabel IdentifyingDescriptor
label identifying descriptor
definition An identifying descriptor is a chemical descriptor which provides an identifier for the chemical entity it is about, which in most cases should aim to be unique and easy to use as an unambiguous reference for the chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses MolecularEntityName, ChemicalDatabaseIdentifier, TUCANDescriptor, InChIKey

InChICalculatedByLibraryVersion1.0.4#

IRI http://semanticscience.org/resource/CHEMINF_000396
Annotations
prefLabel InChICalculatedByLibraryVersion1.0.4
label InChI calculated by library version 1.0.4
definition InChI calculated by library version 1.0.4
Formal description
subClassOf InChIDescriptor

InChIDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000113
Annotations
prefLabel InChIDescriptor
label InChI descriptor
definition An InChI descriptor is a structure descriptor which conforms to the InChI format specification.
Formal description
subClassOf StructuralDescriptor
Subclasses InChIWithFixedHLayer, InChICalculatedByLibraryVersion1.0.4
Restrictions

InChIKey#

IRI http://semanticscience.org/resource/CHEMINF_000059
Annotations
prefLabel InChIKey
label InChIKey
Formal description
subClassOf IdentifyingDescriptor
Subclasses InChIKeyGeneratedBySoftwareVersion1.0.4
Restrictions

InChIKeyGeneratedBySoftwareVersion1.0.4#

IRI http://semanticscience.org/resource/CHEMINF_000399
Annotations
prefLabel InChIKeyGeneratedBySoftwareVersion1.0.4
label InChIKey generated by software version 1.0.4
definition InChIKey generated by software version 1.0.4
Formal description
subClassOf InChIKey

InChIWithFixedHLayer#

IRI http://semanticscience.org/resource/CHEMINF_000524
Annotations
prefLabel InChIWithFixedHLayer
label InChI with fixedH layer
definition An InChI descriptor that is not the standard and that is created with the fixedH layer option. The fixedH layer is appended to the standard InChI and lists the exact position of the tautomeric hydrogen atoms. It is useful when one wants to represent a specific tautomer of a given structure, because if the InChIs for the tautomers were created without the fixedH layer option, the normalization performed by the InChI generation program would result in these InChIs being identical.
source https://doi.org/10.1186%2Fs13321-015-0068-4
Formal description
subClassOf InChIDescriptor

IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000352
Annotations
prefLabel IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label index of refraction calculated by ACD/Labs PhysChem software library version 12.01
definition Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf RefractiveIndexDescriptor

InductiveAtomicHardness#

IRI http://semanticscience.org/resource/CHEMINF_000297
Annotations
prefLabel InductiveAtomicHardness
label inductive atomic hardness
definition Inductive atomic hardness
Formal description
subClassOf ElectronicDescriptor

InternationalNonMinusproprietaryName#

IRI http://semanticscience.org/resource/CHEMINF_000562
Annotations
prefLabel InternationalNonMinusproprietaryName
label International Non-proprietary Name
definition International Non-proprietary Name
Formal description
subClassOf MolecularEntityName

IonizationEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000191
Annotations
prefLabel IonizationEnergyDescriptor
label ionization energy descriptor
definition Ionization energy descriptor
Formal description
subClassOf ChargeDelocalizationDescriptor

IsoleucineCount#

IRI http://semanticscience.org/resource/CHEMINF_000281
Annotations
prefLabel IsoleucineCount
label isoleucine count
definition Isoleucine count
Formal description
subClassOf AminoAcidCount

IsomericSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000032
Annotations
prefLabel IsomericSMILESDescriptor
label isomeric SMILES descriptor
definition an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.
Formal description
subClassOf SMILESDescriptor
Subclasses IsomericSMILESGeneratedByOEChem, AbsoluteSMILESDescriptor

IsomericSMILESGeneratedByOEChem#

IRI http://semanticscience.org/resource/CHEMINF_000379
Annotations
prefLabel IsomericSMILESGeneratedByOEChem
label isomeric SMILES generated by OEChem
definition Isomeric SMILES generated by OEChem
Formal description
subClassOf IsomericSMILESDescriptor

IsotopeAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000301
Annotations
prefLabel IsotopeAtomCount
label isotope atom count
definition The sum of all atoms enriched with respect to a particular atom isotope
Formal description
subClassOf AtomCount
Subclasses IsotopeAtomCountGeneratedByPubchemSoftwareLibrary

IsotopeAtomCountGeneratedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000372
Annotations
prefLabel IsotopeAtomCountGeneratedByPubchemSoftwareLibrary
label isotope atom count generated by pubchem software library
definition Isotope atom count generated by pubchem software library
Formal description
subClassOf IsotopeAtomCount

KEGGIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000409
Annotations
prefLabel KEGGIdentifier
label KEGG identifier
definition Database identifier used by KEGG.
Formal description
subClassOf ChemicalDatabaseIdentifier

KierAndHallKappaMolecularShapeIndices#

IRI http://semanticscience.org/resource/CHEMINF_001543
Annotations
prefLabel KierAndHallKappaMolecularShapeIndices
label Kier and Hall kappa molecular shape indices
definition Descriptor that calculates Kier and Hall kappa molecular shape indices.
Formal description
subClassOf TopologicalDescriptor

KierHallSMARTS#

IRI http://semanticscience.org/resource/CHEMINF_001519
Annotations
prefLabel KierHallSMARTS
label Kier Hall SMARTS
definition Counts the number of occurrences of the E-state fragments.
doi http://dx.doi.org/10.3390/91201004
Formal description
subClassOf TopologicalDescriptor

LStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000053
Annotations
prefLabel LStereochemicalDescriptor
label L stereochemical descriptor
definition L stereochemical descriptor
Formal description
subClassOf DLStereochemicalDescriptor

LeucineCount#

IRI http://semanticscience.org/resource/CHEMINF_000283
Annotations
prefLabel LeucineCount
label leucine count
definition Leucine count
Formal description
subClassOf AminoAcidCount

LipidMapsIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000564
Annotations
prefLabel LipidMapsIdentifier
label LipidMaps identifier
definition http://www.lipidmaps.org/.
Formal description
subClassOf ChemicalDatabaseIdentifier

LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000344
Annotations
prefLabel LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01
label logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01
definition Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf LogDDescriptor

LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware#

IRI http://semanticscience.org/resource/CHEMINF_000323
Annotations
prefLabel LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware
label logD calculated at pH 7.4 by ACD/Labs PhysChem software
definition LogD calculated at pH 7.4 by ACD/Labs PhysChem software
Formal description
subClassOf LogDDescriptor

LogDDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000322
Annotations
prefLabel LogDDescriptor
label logD descriptor
definition LogD descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware, LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01

LogPCalculatedByACDLabsPhysChemSoftware#

IRI http://semanticscience.org/resource/CHEMINF_000321
Annotations
prefLabel LogPCalculatedByACDLabsPhysChemSoftware
label logP calculated by ACD/Labs PhysChem software
definition LogP calculated by ACD/Labs PhysChem software
Formal description
subClassOf LogPDescriptor

LogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000251
Annotations
prefLabel LogPDescriptor
label logP descriptor
definition The logarithm of octanol-water partition coefficient, which is the ratio of the molecules dissolved in octanol to those dissolved in pure un-ionized water upon mixture equilibration. This can be measured or predicted. The value is dimensionless. May depend on molecular conformation when computed.
Formal description
subClassOf PhysicalDescriptor
Subclasses LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092, XLogPDescriptor, ALogPDescriptor, LogPCalculatedByACDLabsPhysChemSoftware, MLogPDescriptor
Restrictions

LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000805
Annotations
prefLabel LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092
label logP descriptor calculated by RDKit software library version 2015_09_2
definition LogP descriptor calculated by RDKit software library version 2015_09_2
Formal description
subClassOf LogPDescriptor

LowerExplosiveLimitDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000436
Annotations
prefLabel LowerExplosiveLimitDescriptor
label lower explosive limit descriptor
definition A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature
Formal description
subClassOf PhysicalDescriptor
Restrictions

LowestUnoccupiedMolecularOrbitalEnergy#

IRI http://semanticscience.org/resource/CHEMINF_000292
Annotations
prefLabel LowestUnoccupiedMolecularOrbitalEnergy
label Lowest Unoccupied Molecular Orbital Energy
definition A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity.
Formal description
subClassOf ElectronicDescriptor
Restrictions

LysineCount#

IRI http://semanticscience.org/resource/CHEMINF_000284
Annotations
prefLabel LysineCount
label lysine count
definition Lysine count
Formal description
subClassOf AminoAcidCount

MLogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000187
Annotations
prefLabel MLogPDescriptor
altLabel MannholdLogP
label MLogP descriptor
definition A LogP descriptor based on a simple equation using the number of carbons and hetero atoms.
Formal description
subClassOf LogPDescriptor

MOLfile#

IRI http://semanticscience.org/resource/CHEMINF_000058
Annotations
prefLabel MOLfile
label MOLfile
definition A MOLfile is a file which contains a MOLfile encoding of a chemical structure representation. It is the concretization of a MOLfile descriptor.
Formal description
subClassOf File

MOLfileDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000114
Annotations
prefLabel MOLfileDescriptor
label MOLfile descriptor
definition A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification.
Formal description
subClassOf StructuralDescriptor
Restrictions

MassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000083
Annotations
prefLabel MassDescriptor
label mass descriptor
definition Mass descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses MolecularMassDescriptor, MetalElementMassDescriptor, AtomicMassDescriptor
Restrictions

MaximalRatioOfLengthToBreadthDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000188
Annotations
prefLabel MaximalRatioOfLengthToBreadthDescriptor
label maximal ratio of length to breadth descriptor
definition Maximal ratio of length to breadth descriptor
Formal description
subClassOf RatioOfLengthToBreadthDescriptor

MedchemFriendlyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000318
Annotations
prefLabel MedchemFriendlyDescriptor
label medchem friendly descriptor
definition Medchem friendly descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses MedchemFriendlyDescriptorCalculatedByPipelinePilot

MedchemFriendlyDescriptorCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000319
Annotations
prefLabel MedchemFriendlyDescriptorCalculatedByPipelinePilot
label medchem friendly descriptor calculated by pipeline pilot
definition Medchem friendly descriptor calculated by pipeline pilot
Formal description
subClassOf MedchemFriendlyDescriptor

MeltingPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000256
Annotations
prefLabel MeltingPointDescriptor
label melting point descriptor
definition Melting point descriptor, Melting point descriptor specifies the temperature at which a chemical substance undergoes the transition from solid to liquid state under standard conditions.
Formal description
subClassOf PhysicalDescriptor
Restrictions

MetalAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000448
Annotations
prefLabel MetalAtomCount
label metal atom count
definition Metal atom count
Formal description
subClassOf AtomCount

MetalElementMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000488
Annotations
prefLabel MetalElementMassDescriptor
label metal element mass descriptor
definition Metal element mass descriptor
Formal description
subClassOf MassDescriptor

MethionineCount#

IRI http://semanticscience.org/resource/CHEMINF_000285
Annotations
prefLabel MethionineCount
label methionine count
definition Methionine count
Formal description
subClassOf AminoAcidCount

MinimalRatioOfLengthToBreadthDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000190
Annotations
prefLabel MinimalRatioOfLengthToBreadthDescriptor
label minimal ratio of length to breadth descriptor
definition Minimal ratio of length to breadth descriptor
Formal description
subClassOf RatioOfLengthToBreadthDescriptor

MinimumExplosiveConcentrationDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000437
Annotations
prefLabel MinimumExplosiveConcentrationDescriptor
label minimum explosive concentration descriptor
definition A physical descriptor for the minimum explosive concentration.
Formal description
subClassOf PhysicalDescriptor
Restrictions

MinusStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000050
Annotations
prefLabel MinusStereochemicalDescriptor
label - stereochemical descriptor
definition - stereochemical descriptor
Formal description
subClassOf PlusMinusStereochemicalDescriptor

MolMeDBIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000571
Annotations
prefLabel MolMeDBIdentifier
label MolMeDB identifier
definition MolMeDB identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

MolarRefractivity#

IRI http://semanticscience.org/resource/CHEMINF_000001
Annotations
prefLabel MolarRefractivity
label molar refractivity
definition Molar refractviity is a measure of the total polarizability of a mole of a substance and is dependent on the temperature, the index of refraction, and the pressure.
Formal description
subClassOf ChargeDelocalizationDescriptor
Subclasses MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000351
Annotations
prefLabel MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label molar refractivity calculated by ACD/Labs PhysChem software library version 12.01
definition Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf MolarRefractivity

MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000358
Annotations
prefLabel MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label molar volume calculated by ACD/Labs PhysChem software library version 12.01
definition Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf MolarVolumeDescriptor

MolarVolumeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000415
Annotations
prefLabel MolarVolumeDescriptor
label molar volume descriptor
definition A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure.
Formal description
subClassOf PhysicalDescriptor
Subclasses MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

MolecularDistanceEdge#

IRI http://semanticscience.org/resource/CHEMINF_001520
Annotations
prefLabel MolecularDistanceEdge
label molecular distance edge
definition Evaluate molecular distance edge descriptors for C, N and O.
doi http://dx.doi.org/10.1021/ci970109z
Formal description
subClassOf TopologicalDescriptor

MolecularEntity#

IRI http://purl.obolibrary.org/obo/CHEBI_23367
Annotations
prefLabel MolecularEntity
label molecular entity
definition Molecular entity
Formal description
subClassOf ChemicalEntity
Subclasses PolyatomicEntity

MolecularEntityName#

IRI http://semanticscience.org/resource/CHEMINF_000043
Annotations
prefLabel MolecularEntityName
label molecular entity name
definition An information entity about a molecular entity which serves to name that molecular entity.
Formal description
subClassOf IdentifyingDescriptor
Subclasses InternationalNonMinusproprietaryName, PreferredName, PubchemDepositorMinussuppliedMolecularEntityName, ACDLabsIndexName, DrugTradeName, SystematicName, TrivialName, ChemSpiderUnvalidatedSynonym
Restrictions

MolecularFormula#

IRI http://semanticscience.org/resource/CHEMINF_000042
Annotations
prefLabel MolecularFormula
label molecular formula
definition A molecular formula is a structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound.
Formal description
subClassOf ConstitutionalDescriptor
Subclasses MolecularFormulaCalculatedByThePubchemSoftwareLibrary, MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092
Restrictions

MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000490
Annotations
prefLabel MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label molecular formula calculated by ACD/Labs PhysChem software library version 12.01
definition Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf MolecularFormula

MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000806
Annotations
prefLabel MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092
label molecular formula calculated by RDKit software library version 2015_09_2
definition Molecular formula calculated by RDKit software library version 2015_09_2
Formal description
subClassOf MolecularFormula

MolecularFormulaCalculatedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000335
Annotations
prefLabel MolecularFormulaCalculatedByThePubchemSoftwareLibrary
label molecular formula calculated by the pubchem software library
definition Molecular formula calculated by the pubchem software library
Formal description
subClassOf MolecularFormula

MolecularMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000088
Annotations
prefLabel MolecularMassDescriptor
label molecular mass descriptor
definition Molecular mass descriptor
Formal description
subClassOf MassDescriptor
Subclasses MonoisotopicMassDescriptor, AverageMolecularWeightDescriptor, ExactMassDescriptor
Restrictions

MolecularPolarizability#

IRI http://semanticscience.org/resource/CHEMINF_000179
Annotations
prefLabel MolecularPolarizability
altLabel BPol
label molecular polarizability
definition Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)
Formal description
subClassOf ChargeDelocalizationDescriptor

MolecularQSARDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000104
Annotations
prefLabel MolecularQSARDescriptor
label molecular QSAR descriptor
definition A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity.
Formal description
subClassOf QSARDescriptor
Restrictions

MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware#

IRI http://semanticscience.org/resource/CHEMINF_000327
Annotations
prefLabel MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware
label molecular species at pH 7.4 calculated by ACD/Labs PhysChem software
definition Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software
Formal description
subClassOf MolecularSpeciesAtPH7.4Descriptor

MolecularSpeciesAtPH7.4Descriptor#

IRI http://semanticscience.org/resource/CHEMINF_000326
Annotations
prefLabel MolecularSpeciesAtPH7.4Descriptor
label molecular species at pH 7.4 descriptor
definition Molecular species at pH 7.4 descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware

MolecularWeightCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000198
Annotations
prefLabel MolecularWeightCalculatedByPipelinePilot
label molecular weight calculated by pipeline pilot
definition Molecular weight calculated by pipeline pilot
Formal description
subClassOf AverageMolecularWeightDescriptor

MolecularWeightCalculatedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000334
Annotations
prefLabel MolecularWeightCalculatedByThePubchemSoftwareLibrary
label molecular weight calculated by the pubchem software library
definition Molecular weight calculated by the pubchem software library
Formal description
subClassOf AverageMolecularWeightDescriptor

MolecularWeightOfTheCorrespondingFreeBase#

IRI http://semanticscience.org/resource/CHEMINF_000350
Annotations
prefLabel MolecularWeightOfTheCorrespondingFreeBase
label molecular weight of the corresponding free base
definition The molecular weight for the free base chemical structure matching this chemical structure.
Formal description
subClassOf AverageMolecularWeightDescriptor

MomentsOfInertia#

IRI http://semanticscience.org/resource/CHEMINF_001521
Annotations
prefLabel MomentsOfInertia
label moments of inertia
definition Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.
Formal description
subClassOf GeometricDescriptor

MonoisotopicMassCalculatedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000337
Annotations
prefLabel MonoisotopicMassCalculatedByThePubchemSoftwareLibrary
label monoisotopic mass calculated by the pubchem software library
definition Monoisotopic mass calculated by the pubchem software library
Formal description
subClassOf MonoisotopicMassDescriptor

MonoisotopicMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000218
Annotations
prefLabel MonoisotopicMassDescriptor
label monoisotopic mass descriptor
definition The mass of a molecule calculated using the mass of the most abundant isotope of each element. E.g., Carbon has a monoisotopic mass of 12.000 g/mol.
Formal description
subClassOf MolecularMassDescriptor
Subclasses MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MonoisotopicMassCalculatedByThePubchemSoftwareLibrary

MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000485
Annotations
prefLabel MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
definition Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
Formal description
subClassOf MonoisotopicMassDescriptor

MoreauMinusBrotoAutocorrelation(charge)Descriptors#

IRI http://semanticscience.org/resource/CHEMINF_001530
Annotations
prefLabel MoreauMinusBrotoAutocorrelation(charge)Descriptors
label Moreau-Broto Autocorrelation (charge) descriptors
definition The Moreau-Broto autocorrelation descriptors using partial charges.
Formal description
subClassOf TopologicalDescriptor

MoreauMinusBrotoAutocorrelation(mass)Descriptors#

IRI http://semanticscience.org/resource/CHEMINF_001531
Annotations
prefLabel MoreauMinusBrotoAutocorrelation(mass)Descriptors
label Moreau-Broto autocorrelation (mass) descriptors
definition The Moreau-Broto autocorrelation descriptors using atomic weight.
Formal description
subClassOf TopologicalDescriptor

MoreauMinusBrotoAutocorrelation(polarizability)Descriptors#

IRI http://semanticscience.org/resource/CHEMINF_001532
Annotations
prefLabel MoreauMinusBrotoAutocorrelation(polarizability)Descriptors
label Moreau-Broto autocorrelation (polarizability) descriptors
definition The Moreau-Broto autocorrelation descriptors using polarizability.
Formal description
subClassOf TopologicalDescriptor

MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000324
Annotations
prefLabel MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
label most acidic pKa calculated by ACD/Labs PhysChem software library
definition Most acidic pKa calculated by ACD/Labs PhysChem software library
Formal description
subClassOf PKa

MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000325
Annotations
prefLabel MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
label most basic pKa calculated by ACD/Labs PhysChem software library
definition Most basic pKa calculated by ACD/Labs PhysChem software library
Formal description
subClassOf PKa

NInChIDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000517
Annotations
prefLabel NInChIDescriptor
label NInChI descriptor
definition An InChI-like descriptor for nanomaterials.
Formal description
subClassOf StructuralDescriptor
Restrictions

NationalServiceCenterNumber#

IRI http://semanticscience.org/resource/CHEMINF_000565
Annotations
prefLabel NationalServiceCenterNumber
label National Service Center number
definition Identifier used by the Cancer Chemotherapy National Service Center.
Formal description
subClassOf ChemicalDatabaseIdentifier

NeutronCount#

IRI http://semanticscience.org/resource/CHEMINF_000078
Annotations
prefLabel NeutronCount
label neutron count
definition The (integer) number of neutrons in the atoms nucleus.
Formal description
subClassOf CountDescriptor
Restrictions

NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000348
Annotations
prefLabel NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01
definition Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf RotatableBondCount

NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000367
Annotations
prefLabel NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01
definition Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf RuleOfFiveViolationsDescriptor

NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000802
Annotations
prefLabel NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092
label number of rule of five violations calculated by RDKit software library version 2015_09_2
definition Number of rule of five violations calculated by RDKit software library version 2015_09_2
Formal description
subClassOf RuleOfFiveViolationsDescriptor

NumericChemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000511
Annotations
prefLabel NumericChemicalDescriptor
label numeric chemical descriptor
definition Numeric chemical descriptor
Formal description
subClassOf ChemicalDescriptor

OdorDetectionThresholdDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000441
Annotations
prefLabel OdorDetectionThresholdDescriptor
label odor detection threshold descriptor
definition A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell.
Formal description
subClassOf PhysicalDescriptor
Restrictions

OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000363
Annotations
prefLabel OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
definition Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf OrganicCarbonAdsorptionDescriptor

OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000364
Annotations
prefLabel OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
definition Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf OrganicCarbonAdsorptionDescriptor

OrganicCarbonAdsorptionDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000413
Annotations
prefLabel OrganicCarbonAdsorptionDescriptor
label organic carbon adsorption descriptor
definition A descriptor of the ratio of the amount of a given chemical substance
adsorbed per unit weight of organic carbon in soil or sediment to the concentration
of the chemical substance in solution at equilibrium.
Formal description
subClassOf PhysicalDescriptor
Subclasses OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

OxidationState#

IRI http://semanticscience.org/resource/CHEMINF_001101
Annotations
prefLabel OxidationState
label oxidation state
definition https://doi.org/10.1351/goldbook.O04365]
source https://doi.org/10.1351/goldbook.O04365
Formal description
subClassOf ElectronicDescriptor, AtomicDescriptor
Restrictions

OxygenAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000449
Annotations
prefLabel OxygenAtomCount
label oxygen atom count
definition Oxygen atom count
Formal description
subClassOf AtomCount

PDBLigandIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000572
Annotations
prefLabel PDBLigandIdentifier
label PDB ligand identifier
definition PDB ligand identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

PDBStructureIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000573
Annotations
prefLabel PDBStructureIdentifier
label PDB structure identifier
definition PDB structure identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

PHDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000442
Annotations
prefLabel PHDescriptor
label pH descriptor
definition A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution.
Formal description
subClassOf PhysicalDescriptor
Restrictions

PKa#

IRI http://semanticscience.org/resource/CHEMINF_000195
Annotations
prefLabel PKa
altLabel pKa
label pKa
definition the logarithmic measure of the acid dissociation constant (Ka)
Formal description
subClassOf EquilibriumConstant
Subclasses MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary, MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary

PNSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000015
Annotations
prefLabel PNSAMinus2
altLabel PNSA-2
label PNSA-2
definition partial negative surface area * total negative charge on the molecule
Formal description
subClassOf SurfaceAreaDescriptor

PPSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000004
Annotations
prefLabel PPSAMinus2
altLabel PPSA-2
label PPSA-2
definition partial positive surface area * total positive charge on the molecule
Formal description
subClassOf SurfaceAreaDescriptor

PartialChargeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000119
Annotations
prefLabel PartialChargeDescriptor
label partial charge descriptor
definition A partial charge descriptor gives the charge with an absolute value of less than one elementary charge unit (that is, smaller than the charge of the electron). [source:wikipedia]
Formal description
subClassOf ChargeDescriptor
Restrictions

PartialNegativeSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000011
Annotations
prefLabel PartialNegativeSurfaceArea
altLabel PNSA-1
label partial negative surface area
definition sum of surface area on negative parts of molecule
Formal description
subClassOf SurfaceAreaDescriptor

PartialPiCharge#

IRI http://semanticscience.org/resource/CHEMINF_001544
Annotations
prefLabel PartialPiCharge
label partial pi charge
definition Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE).
doi http://dx.doi.org/10.1002/ange.19850970818
Formal description
subClassOf ElectronicDescriptor

PartialPositiveSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000003
Annotations
prefLabel PartialPositiveSurfaceArea
altLabel PPSA-1
label partial positive surface area
definition sum of surface area on positive parts of molecule
Formal description
subClassOf SurfaceAreaDescriptor

PartialSigmaCharge#

IRI http://semanticscience.org/resource/CHEMINF_001545
Annotations
prefLabel PartialSigmaCharge
label partial sigma charge
definition Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili.
doi http://dx.doi.org/10.1016/0040-4020(80)80168-2
Formal description
subClassOf ElectronicDescriptor

PartialTotalCharge(MMFF94)#

IRI http://semanticscience.org/resource/CHEMINF_001522
Annotations
prefLabel PartialTotalCharge(MMFF94)
label partial total charge (MMFF94)
definition Descriptor that calculates total partial charges of an heavy atom.
Formal description
subClassOf ElectronicDescriptor

PartitionCoefficient#

IRI http://semanticscience.org/resource/CHEMINF_000496
Annotations
prefLabel PartitionCoefficient
label partition coefficient
definition Partition coefficient
Formal description
subClassOf PhysicalDescriptor

PeriodOfAnAtom#

IRI http://semanticscience.org/resource/CHEMINF_001523
Annotations
prefLabel PeriodOfAnAtom
label period of an atom
definition Descriptor that returns the period in the periodic table of an atom belonging to an atom container.
Formal description
subClassOf ConstitutionalDescriptor

PetitjeanGeometricShapeIndex#

IRI http://semanticscience.org/resource/CHEMINF_000183
Annotations
prefLabel PetitjeanGeometricShapeIndex
label Petitjean Geometric Shape Index
definition A measure of the anisotropy in a molecule (as per Bath et al)
Formal description
subClassOf PetitjeanShapeIndex

PetitjeanNumber#

IRI http://semanticscience.org/resource/CHEMINF_000184
Annotations
prefLabel PetitjeanNumber
altLabel petitjeanNumber
label Petitjean number
definition the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the distance matrix as the count of edges between the two vertices. If r i is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r i . The graph diameter D is defined as the largest vertex eccentricity in the graph. Petitjean Number is the value of ( diameter - radius ) diameter .
Formal description
subClassOf TopologicalDescriptor

PetitjeanShapeIndex#

IRI http://semanticscience.org/resource/CHEMINF_000185
Annotations
prefLabel PetitjeanShapeIndex
altLabel petitjeanShapeIndex
label Petitjean Shape Index
definition A measure of the anisotropy in a molecule
Formal description
subClassOf TopologicalDescriptor
Subclasses PetitjeanTopologicalShapeIndex, PetitjeanGeometricShapeIndex

PetitjeanTopologicalShapeIndex#

IRI http://semanticscience.org/resource/CHEMINF_000182
Annotations
prefLabel PetitjeanTopologicalShapeIndex
label Petitjean Topological Shape Index
definition A measure of the anisotropy in a molecule (as per Petitjean et al)
Formal description
subClassOf PetitjeanShapeIndex

PhenylalanineCount#

IRI http://semanticscience.org/resource/CHEMINF_000276
Annotations
prefLabel PhenylalanineCount
label phenylalanine count
definition Phenylalanine count
Formal description
subClassOf AminoAcidCount

PhysicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000025
Annotations
prefLabel PhysicalDescriptor
label physical descriptor
definition A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses MeltingPointDescriptor, RuleOfThreePassesDescriptor, MedchemFriendlyDescriptor, MassDescriptor, AutoignitionTemperatureDescriptor, VaporDensityDescriptor, SpecificGravityDescriptor, LogPDescriptor, EnthalpyOfVaporizationDescriptor, MolecularSpeciesAtPH7.4Descriptor, BioconcentrationFactorDescriptor, LogDDescriptor, SurfaceTensionDescriptor, LowerExplosiveLimitDescriptor, AtmosphericOHRateConstant, WeightedQuantitativeEstimateOfDrugMinuslikeness, RuleOfFiveViolationsDescriptor, PHDescriptor, BoilingPointDescriptor, DensityDescriptor, PartitionCoefficient, VapourPressureDescriptor, OrganicCarbonAdsorptionDescriptor, FreezingPointDescriptor, MolarVolumeDescriptor, RelativeDensityDescriptor, OdorDetectionThresholdDescriptor, MinimumExplosiveConcentrationDescriptor, UpperExplosiveLimitDescriptor, SoilHalfMinuslifeDescriptor, HenrysLawConstant, RefractiveIndexDescriptor, FlashPointDescriptor, EvaporationRateDescriptor, File

PiElectronegativity#

IRI http://semanticscience.org/resource/CHEMINF_001546
Annotations
prefLabel PiElectronegativity
label pi electronegativity
definition Descriptor that returns the pi electronegativity for a given atom.
Formal description
subClassOf ElectronicDescriptor

PiMinuscontactOfTwoAtoms#

IRI http://semanticscience.org/resource/CHEMINF_001524
Annotations
prefLabel PiMinuscontactOfTwoAtoms
label pi-contact of two atoms
definition Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms).
Formal description
subClassOf ConstitutionalDescriptor

PiMinussystemSize#

IRI http://semanticscience.org/resource/CHEMINF_000223
Annotations
prefLabel PiMinussystemSize
altLabel LargestPiSystem
label pi-system size
definition The integer number of atoms in a pi-orbital system.
Formal description
subClassOf CountDescriptor
Restrictions

PlusMinusStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000048
Annotations
prefLabel PlusMinusStereochemicalDescriptor
label +/- stereochemical descriptor
definition +/- stereochemical descriptor
Formal description
subClassOf RelativeConfigurationStereochemicalDescriptor
Subclasses MinusStereochemicalDescriptor, PlusStereochemicalDescriptor
Restrictions

PlusStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000049
Annotations
prefLabel PlusStereochemicalDescriptor
label + stereochemical descriptor
definition + stereochemical descriptor
Formal description
subClassOf PlusMinusStereochemicalDescriptor

PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000349
Annotations
prefLabel PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label polar surface area calculated by ACD/Labs PhysChem software library version 12.01
definition Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf PolarSurfaceAreaDescriptor

PolarSurfaceAreaDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000307
Annotations
prefLabel PolarSurfaceAreaDescriptor
label polar surface area descriptor
definition Polar surface area descriptor
Formal description
subClassOf SurfaceAreaDescriptor
Subclasses PolarSurfaceAreaDescriptorCalculatedByPipelinePilot, TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092, PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

PolarSurfaceAreaDescriptorCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000308
Annotations
prefLabel PolarSurfaceAreaDescriptorCalculatedByPipelinePilot
label polar surface area descriptor calculated by Pipeline Pilot
definition Polar surface area descriptor calculated by Pipeline Pilot
Formal description
subClassOf PolarSurfaceAreaDescriptor

PolyatomicEntity#

IRI http://purl.obolibrary.org/obo/CHEBI_36357
Annotations
prefLabel PolyatomicEntity
label polyatomic entity
definition Polyatomic entity
Formal description
subClassOf MolecularEntity

PositionalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000041
Annotations
prefLabel PositionalDescriptor
label positional descriptor
definition A positional descriptor is a chemical descriptor which describes some aspect of the position, or location of a chemical entity, or of the relative parts of a chemical entity with respct to one another.
Formal description
subClassOf ChemicalDescriptor
Subclasses AtomicOrder

PreferredName#

IRI http://semanticscience.org/resource/CHEMINF_000044
Annotations
prefLabel PreferredName
label preferred name
definition A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity.
Formal description
subClassOf MolecularEntityName
Subclasses ChEBIName, ChemSpiderValidatedSynonym

ProlineCount#

IRI http://semanticscience.org/resource/CHEMINF_000282
Annotations
prefLabel ProlineCount
label proline count
definition Proline count
Formal description
subClassOf AminoAcidCount

ProtonBelongingToAPiMinussystem#

IRI http://semanticscience.org/resource/CHEMINF_001518
Annotations
prefLabel ProtonBelongingToAPiMinussystem
label proton belonging to a pi-system
definition Descriptor returns true if the protons is directly bonded to a pi system.
Formal description
subClassOf ConstitutionalDescriptor

ProtonBelongingToAnAromaticSystem#

IRI http://semanticscience.org/resource/CHEMINF_001517
Annotations
prefLabel ProtonBelongingToAnAromaticSystem
label proton belonging to an aromatic system
definition Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions.
Formal description
subClassOf ConstitutionalDescriptor

ProtonCount#

IRI http://semanticscience.org/resource/CHEMINF_000079
Annotations
prefLabel ProtonCount
label proton count
definition The (integer) number of protons in the atoms nucleus.
Formal description
subClassOf CountDescriptor
Restrictions

ProtonTotalPartialCharge#

IRI http://semanticscience.org/resource/CHEMINF_001525
Annotations
prefLabel ProtonTotalPartialCharge
label proton total partial charge
definition Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE).
Formal description
subClassOf ElectronicDescriptor

PubChemCompoundIdentifier(CID)#

IRI http://semanticscience.org/resource/CHEMINF_000140
Annotations
prefLabel PubChemCompoundIdentifier(CID)
label PubChem compound identifier (CID)
definition PubChem compound identifier (CID)
Formal description
subClassOf PubChemIdentifier
Subclasses PubChemConformerIdentifier

PubChemConformerIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000234
Annotations
prefLabel PubChemConformerIdentifier
label PubChem conformer identifier
definition PubChem conformer identifier
Formal description
subClassOf PubChemCompoundIdentifier(CID)

PubChemIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000302
Annotations
prefLabel PubChemIdentifier
label PubChem Identifier
definition PubChem Identifier
Formal description
subClassOf ChemicalDatabaseIdentifier
Subclasses PubChemCompoundIdentifier(CID), PubChemSubstanceIdentifier(SID)

PubChemSubstanceIdentifier(SID)#

IRI http://semanticscience.org/resource/CHEMINF_000141
Annotations
prefLabel PubChemSubstanceIdentifier(SID)
label PubChem substance identifier (SID)
definition PubChem substance identifier (SID)
Formal description
subClassOf PubChemIdentifier

PubchemDepositorMinussuppliedMolecularEntityName#

IRI http://semanticscience.org/resource/CHEMINF_000339
Annotations
prefLabel PubchemDepositorMinussuppliedMolecularEntityName
label pubchem depositor-supplied molecular entity name
definition Pubchem depositor-supplied molecular entity name
Formal description
subClassOf MolecularEntityName

QSARDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000064
Annotations
prefLabel QSARDescriptor
label QSAR descriptor
definition A Quantitative Structure Activity Relationship (QSAR) descriptor is a chemical descriptor which gives a numeric, quantitative value which is believed to be associated with some aspect of the chemical or biological activity of the chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses MolecularQSARDescriptor, AtomicQSARDescriptor

RDFProtonDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_001526
Annotations
prefLabel RDFProtonDescriptor
label RDF proton descriptor
definition Calculation of RDF proton descriptor.
doi http://dx.doi.org/10.1021/ac010737m
Formal description
subClassOf TopologicalDescriptor

RHSA#

IRI http://semanticscience.org/resource/CHEMINF_000175
Annotations
prefLabel RHSA
label RHSA
definition THSA / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

RPSA#

IRI http://semanticscience.org/resource/CHEMINF_000176
Annotations
prefLabel RPSA
label RPSA
definition TPSA / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

RSStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000005
Annotations
prefLabel RSStereochemicalDescriptor
label RS stereochemical descriptor
definition RS stereochemical descriptor
Formal description
subClassOf AbsoluteConfigurationStereochemicalDescriptor
Subclasses RStereochemicalDescriptor, SStereochemicalDescriptor

RStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000006
Annotations
prefLabel RStereochemicalDescriptor
label R stereochemical descriptor
definition R stereochemical descriptor
Formal description
subClassOf RSStereochemicalDescriptor

RTECSIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000566
Annotations
prefLabel RTECSIdentifier
label RTECS identifier
definition http://www.cdc.gov/niosh/rtecs/).
Formal description
subClassOf ChemicalDatabaseIdentifier

RatioOfLengthToBreadthDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000189
Annotations
prefLabel RatioOfLengthToBreadthDescriptor
label ratio of length to breadth descriptor
definition Ratio of length to breadth descriptor
Formal description
subClassOf GeometricDescriptor
Subclasses MaximalRatioOfLengthToBreadthDescriptor, MinimalRatioOfLengthToBreadthDescriptor

ReactomeIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000411
Annotations
prefLabel ReactomeIdentifier
label Reactome identifier
definition Database identifier used by Reactome.
Formal description
subClassOf ChemicalDatabaseIdentifier

RefractiveIndexDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000253
Annotations
prefLabel RefractiveIndexDescriptor
label refractive index descriptor
definition http://goldbook.iupac.org/R05240.html]
Formal description
subClassOf PhysicalDescriptor
Subclasses IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

RelativeConfigurationStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000520
Annotations
prefLabel RelativeConfigurationStereochemicalDescriptor
label relative configuration stereochemical descriptor
definition The configuration of any stereogenic (asymmetric) centre with respect to any other stereogenic centre contained within the same molecular entity. Unlike absolute configuration, relative configuration is reflection-invariant. Relative configuration, distinguishing diastereoisomers, may be denoted by the configurational descriptors R*, R* (or l) and R*, S* (or u) meaning, respectively, that the two centres have identical or opposite configurations. For molecules with more than two asymmetric centres the prefix rel- may be used in front of the name of one enantiomer where R and S have been used. If any centres have known absolute configuration then only R* and S* can be used for the relative configuration.
source https://doi.org/10.1351/goldbook.R05260
Formal description
subClassOf StereochemicalDescriptor
Subclasses CisMinustransStereochemicalDescriptor, PlusMinusStereochemicalDescriptor, DLStereochemicalDescriptor

RelativeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000439
Annotations
prefLabel RelativeDensityDescriptor
label relative density descriptor
definition A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature.
Formal description
subClassOf PhysicalDescriptor
Restrictions

RelativeNegativeCharge#

IRI http://semanticscience.org/resource/CHEMINF_000170
Annotations
prefLabel RelativeNegativeCharge
altLabel RNCG
label relative negative charge
definition most negative charge / total negative charge
Formal description
subClassOf SurfaceAreaDescriptor

RelativeNegativeChargeSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000172
Annotations
prefLabel RelativeNegativeChargeSurfaceArea
altLabel RNCS
label relative negative charge surface area
definition most negative surface area * RNCG
Formal description
subClassOf SurfaceAreaDescriptor

RelativePermittivityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000261
Annotations
prefLabel RelativePermittivityDescriptor
label relative permittivity descriptor
definition http://goldbook.iupac.org/R05273.html
Formal description
subClassOf ElectronicDescriptor
Restrictions

RelativePositiveCharge#

IRI http://semanticscience.org/resource/CHEMINF_000169
Annotations
prefLabel RelativePositiveCharge
altLabel RPCG
label relative positive charge
definition most positive charge / total positive charge
Formal description
subClassOf SurfaceAreaDescriptor

RelativePositiveChargeSurfaceArea#

IRI http://semanticscience.org/resource/CHEMINF_000171
Annotations
prefLabel RelativePositiveChargeSurfaceArea
altLabel RPCS
label relative positive charge surface area
definition most positive surface area * RPCG
Formal description
subClassOf SurfaceAreaDescriptor

RotatableBondCount#

IRI http://semanticscience.org/resource/CHEMINF_000254
Annotations
prefLabel RotatableBondCount
altLabel RotatableBondsCount
label rotatable bond count
definition a bond count that denotes the integer number of rotors in the molecule, generally single bonds torsion around which produces non-identical geometric molecular configurations.
Formal description
subClassOf BondCount
Subclasses RotatableBondCountCalculatedByPipelinePilot, NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, RotatableBondCountCalculatedByCactvs
Restrictions

RotatableBondCountCalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000389
Annotations
prefLabel RotatableBondCountCalculatedByCactvs
label rotatable bond count calculated by cactvs
definition Rotatable bond count calculated by cactvs
Formal description
subClassOf RotatableBondCount

RotatableBondCountCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000311
Annotations
prefLabel RotatableBondCountCalculatedByPipelinePilot
label rotatable bond count calculated by pipeline pilot
definition Rotatable bond count calculated by pipeline pilot
Formal description
subClassOf RotatableBondCount

RuleOfFiveViolationsCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000314
Annotations
prefLabel RuleOfFiveViolationsCalculatedByPipelinePilot
label rule of five violations calculated by pipeline pilot
definition Rule of five violations calculated by pipeline pilot
Formal description
subClassOf RuleOfFiveViolationsDescriptor

RuleOfFiveViolationsDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000312
Annotations
prefLabel RuleOfFiveViolationsDescriptor
label rule of five violations descriptor
definition Rule of five violations descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses RuleOfFiveViolationsCalculatedByPipelinePilot, NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092, NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

RuleOfThreePassesCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000317
Annotations
prefLabel RuleOfThreePassesCalculatedByPipelinePilot
label rule of three passes calculated by pipeline pilot
definition Rule of three passes calculated by pipeline pilot
Formal description
subClassOf RuleOfThreePassesDescriptor

RuleOfThreePassesDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000315
Annotations
prefLabel RuleOfThreePassesDescriptor
label rule of three passes descriptor
definition Rule of three passes descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses RuleOfThreePassesCalculatedByPipelinePilot

SMARTSDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000019
Annotations
prefLabel SMARTSDescriptor
label SMARTS descriptor
definition A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification.
Formal description
subClassOf StructuralDescriptor
Restrictions

SMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000018
Annotations
prefLabel SMILESDescriptor
label SMILES descriptor
definition A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.
Formal description
subClassOf StructuralDescriptor
Subclasses CanonicalSMILESDescriptor, IsomericSMILESDescriptor, GenericSMILESDescriptor, ConnectivitySMILESDescriptor
Restrictions

SStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000034
Annotations
prefLabel SStereochemicalDescriptor
label S stereochemical descriptor
definition S stereochemical descriptor
Formal description
subClassOf RSStereochemicalDescriptor

SerineCount#

IRI http://semanticscience.org/resource/CHEMINF_000286
Annotations
prefLabel SerineCount
label serine count
definition Serine count
Formal description
subClassOf AminoAcidCount

SizeOfLargestAliphaticChain#

IRI http://semanticscience.org/resource/CHEMINF_000240
Annotations
prefLabel SizeOfLargestAliphaticChain
label size of largest aliphatic chain
definition The largest aliphatic chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest unbranched chain of atoms that does not contain aromatic atoms, within a given molecular entity.
Formal description
subClassOf SizeOfLargestChain
Restrictions

SizeOfLargestChain#

IRI http://semanticscience.org/resource/CHEMINF_000246
Annotations
prefLabel SizeOfLargestChain
label size of largest chain
definition The largest chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest chain in a molecular entity.
Formal description
subClassOf CountDescriptor
Subclasses SizeOfLargestAliphaticChain
Restrictions

SoilHalfMinuslifeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000445
Annotations
prefLabel SoilHalfMinuslifeDescriptor
label soil half-life descriptor
definition A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions.
Formal description
subClassOf PhysicalDescriptor
Restrictions

SolvationEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000208
Annotations
prefLabel SolvationEnergyDescriptor
label solvation energy descriptor
definition A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent.
Formal description
subClassOf EnergeticDescriptor
Subclasses SolvationEntropyDescriptor, SolvationEnthalpyDescriptor, SolvationGibbsEnergyDescriptor

SolvationEnthalpyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000250
Annotations
prefLabel SolvationEnthalpyDescriptor
label solvation enthalpy descriptor
definition The molecular entity solvation enthalpy descriptor reflects the enthalpy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
Formal description
subClassOf SolvationEnergyDescriptor
Restrictions

SolvationEntropyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000249
Annotations
prefLabel SolvationEntropyDescriptor
label solvation entropy descriptor
definition The molecular entity solvation entropy descriptor reflects the entropy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
Formal description
subClassOf SolvationEnergyDescriptor
Restrictions

SolvationGibbsEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000225
Annotations
prefLabel SolvationGibbsEnergyDescriptor
label solvation Gibbs energy descriptor
definition The molecular entity solvation Gibbs energy descriptor reflects the Gibbs energy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed.
Formal description
subClassOf SolvationEnergyDescriptor
Restrictions

SpecificGravityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000438
Annotations
prefLabel SpecificGravityDescriptor
label specific gravity descriptor
definition A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases.
Formal description
subClassOf PhysicalDescriptor
Restrictions

StereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000203
Annotations
prefLabel StereocenterCount
label stereocenter count
definition Stereocenter count
Formal description
subClassOf CountDescriptor
Subclasses AtomStereocenterCount, BondStereocenterCount

StereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000027
Annotations
prefLabel StereochemicalDescriptor
label stereochemical descriptor
definition A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses AbsoluteConfigurationStereochemicalDescriptor, RelativeConfigurationStereochemicalDescriptor

StructuralAlertCount#

IRI http://semanticscience.org/resource/CHEMINF_000430
Annotations
prefLabel StructuralAlertCount
label structural alert count
definition Structural alert count
Formal description
subClassOf CountDescriptor

StructuralDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000085
Annotations
prefLabel StructuralDescriptor
label structural descriptor
definition A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity.
Formal description
subClassOf ChemicalDescriptor
Subclasses ChemicalGraph, ComplexityDescriptor, InChIDescriptor, FunctionalGroupDescriptor, ChemicalConnectivityTable, CollectionOf3DCoordinates, SMARTSDescriptor, MOLfileDescriptor, SMILESDescriptor, CycleBasis, TUCANDescriptor, NInChIDescriptor, FusedCycles

StructureComplexityCalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000390
Annotations
prefLabel StructureComplexityCalculatedByCactvs
label structure complexity calculated by cactvs
definition Structure complexity calculated by cactvs
Formal description
subClassOf ComplexityDescriptor

SurfaceAreaDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000229
Annotations
prefLabel SurfaceAreaDescriptor
label surface area descriptor
definition A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity.
Formal description
subClassOf DimensionalExtentDescriptor
Subclasses FPSAMinus3, DPSAMinus2, FPSAMinus2, WNSAMinus3, WPSAMinus1, FPSAMinus1, PolarSurfaceAreaDescriptor, WNSAMinus2, RHSA, DPSAMinus3, TopologicalSurfaceAreaDescriptor, PNSAMinus2, TPSA, PartialPositiveSurfaceArea, FNSAMinus1, FNSAMinus3, RelativeNegativeCharge, PPSAMinus2, PartialNegativeSurfaceArea, ChargeWeightedPartialPositiveSurfaceArea, RPSA, ChargeWeightedPartialNegativeSurfaceArea, RelativePositiveCharge, WPSAMinus3, RelativeNegativeChargeSurfaceArea, DPSAMinus1, RelativePositiveChargeSurfaceArea, THSA, FNSAMinus2, WPSAMinus2, WNSAMinus1
Restrictions

SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000368
Annotations
prefLabel SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label surface tension calculated by ACD/Labs PhysChem software library version 12.01
definition Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf SurfaceTensionDescriptor

SurfaceTensionDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000420
Annotations
prefLabel SurfaceTensionDescriptor
label surface tension descriptor
definition A descriptor of the disposition of a portion of liquid to resist a force.
Formal description
subClassOf PhysicalDescriptor
Subclasses SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

SwissLipidsIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000570
Annotations
prefLabel SwissLipidsIdentifier
label SwissLipids identifier
definition SwissLipids identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

SystematicName#

IRI http://semanticscience.org/resource/CHEMINF_000106
Annotations
prefLabel SystematicName
label systematic name
definition A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity.
Formal description
subClassOf MolecularEntityName
Subclasses IUPACName

TAERECONDescriptorsForAminoAcidSequences#

IRI http://semanticscience.org/resource/CHEMINF_001527
Annotations
prefLabel TAERECONDescriptorsForAminoAcidSequences
label TAE RECON descriptors for amino acid sequences
definition Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences.
doi http://dx.doi.org/10.1016/0097-8485(94)00052-G
Formal description
subClassOf ElectronicDescriptor

THSA#

IRI http://semanticscience.org/resource/CHEMINF_000173
Annotations
prefLabel THSA
label THSA
definition sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2
Formal description
subClassOf SurfaceAreaDescriptor

TPSA#

IRI http://semanticscience.org/resource/CHEMINF_000174
Annotations
prefLabel TPSA
label TPSA
definition sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2
Formal description
subClassOf SurfaceAreaDescriptor
Subclasses TPSACalculatedByCactvs

TPSA(fragments)#

IRI http://semanticscience.org/resource/CHEMINF_000298
Annotations
prefLabel TPSA(fragments)
label TPSA (fragments)
definition TPSA (fragments)
Formal description
subClassOf TopologicalPolarSurfaceAreaDescriptor

TPSACalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000392
Annotations
prefLabel TPSACalculatedByCactvs
label TPSA calculated by cactvs
definition TPSA calculated by cactvs
Formal description
subClassOf TPSA

TUCANDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000518
Annotations
prefLabel TUCANDescriptor
label TUCAN descriptor
definition TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding.
Formal description
subClassOf IdentifyingDescriptor, StructuralDescriptor
Restrictions

TautomerCount#

IRI http://semanticscience.org/resource/CHEMINF_000202
Annotations
prefLabel TautomerCount
label tautomer count
definition a count descriptor that denotes the number of tautomers.
Formal description
subClassOf CountDescriptor
Subclasses TautomerCountCalculatedByCactvs

TautomerCountCalculatedByCactvs#

IRI http://semanticscience.org/resource/CHEMINF_000391
Annotations
prefLabel TautomerCountCalculatedByCactvs
label tautomer count calculated by cactvs
definition Tautomer count calculated by cactvs
Formal description
subClassOf TautomerCount

TextualChemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000512
Annotations
prefLabel TextualChemicalDescriptor
label textual chemical descriptor
definition Textual chemical descriptor
Formal description
subClassOf ChemicalDescriptor

ThreonineCount#

IRI http://semanticscience.org/resource/CHEMINF_000287
Annotations
prefLabel ThreonineCount
label threonine count
definition Threonine count
Formal description
subClassOf AminoAcidCount

TopologicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000092
Annotations
prefLabel TopologicalDescriptor
label topological descriptor
definition A topological descriptor is a chemical descriptor which pertains to spatial properties of a geometric object that are preserved under continuous deformations of objects, for example, deformations that involve stretching.
Formal description
subClassOf ChemicalDescriptor
Subclasses ChiPathMinusclusterIndices, CarbonConnectivityIndex(order1), MoreauMinusBrotoAutocorrelation(polarizability)Descriptors, MoreauMinusBrotoAutocorrelation(charge)Descriptors, MolecularDistanceEdge, EccentricConnectivityIndexDescriptor, ValenceConnectivityIndex(order1), WeightedPath, HybridizationRatio, ChiPathIndices, PetitjeanNumber, BCUT, RDFProtonDescriptor, ValenceConnectivityIndex(order0), ValenceCarbonConnectivityIndex(order1), ChiChainIndices, ChiClusterIndices, MoreauMinusBrotoAutocorrelation(mass)Descriptors, WienerPathNumber, CarbonTypes, WHIM, KierAndHallKappaMolecularShapeIndices, WienerPolarityNumberDescriptor, ValenceCarbonConnectivityIndex(order0), PetitjeanShapeIndex, CarbonConnectivityIndex(order0), BondsToAtom, KierHallSMARTS

TopologicalPolarSurfaceAreaDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000152
Annotations
prefLabel TopologicalPolarSurfaceAreaDescriptor
label topological polar surface area descriptor
definition Topological polar surface area descriptor
Formal description
subClassOf TopologicalSurfaceAreaDescriptor
Subclasses TPSA(fragments)

TopologicalSurfaceAreaDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000146
Annotations
prefLabel TopologicalSurfaceAreaDescriptor
label topological surface area descriptor
definition Topological surface area descriptor
Formal description
subClassOf SurfaceAreaDescriptor
Subclasses TopologicalPolarSurfaceAreaDescriptor

TotalFormalChargeCalculatedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000336
Annotations
prefLabel TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
label total formal charge calculated by the pubchem software library
definition Total formal charge calculated by the pubchem software library
Formal description
subClassOf TotalFormalChargeDescriptor

TotalFormalChargeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000268
Annotations
prefLabel TotalFormalChargeDescriptor
label total formal charge descriptor
definition A charge descriptor that gives the total charge for a molecule
Formal description
subClassOf ChargeDescriptor
Subclasses TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
Restrictions

TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000808
Annotations
prefLabel TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092
label total polar surface area calculated by RDKit software library version 2015_09_2
definition Total polar surface area calculated by RDKit software library version 2015_09_2
Formal description
subClassOf PolarSurfaceAreaDescriptor

TransStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000082
Annotations
prefLabel TransStereochemicalDescriptor
label trans stereochemical descriptor
definition Trans stereochemical descriptor
Formal description
subClassOf CisMinustransStereochemicalDescriptor

TrivialName#

IRI http://semanticscience.org/resource/CHEMINF_000109
Annotations
prefLabel TrivialName
label trivial name
definition A trivial name is a molecular entity name that is in common public use and may not be related to the structure of the molecular entity.
Formal description
subClassOf MolecularEntityName

TryptophanCount#

IRI http://semanticscience.org/resource/CHEMINF_000290
Annotations
prefLabel TryptophanCount
label tryptophan count
definition Tryptophan count
Formal description
subClassOf AminoAcidCount

TyrosineCount#

IRI http://semanticscience.org/resource/CHEMINF_000288
Annotations
prefLabel TyrosineCount
label tyrosine count
definition Tyrosine count
Formal description
subClassOf AminoAcidCount

UndefinedAtomStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000212
Annotations
prefLabel UndefinedAtomStereocenterCount
label undefined atom stereocenter count
definition Undefined atom stereocenter count
Formal description
subClassOf AtomStereocenterCount
Subclasses UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000374
Annotations
prefLabel UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
label undefined atom stereocenter count generated by the pubchem software library
definition Undefined atom stereocenter count generated by the pubchem software library
Formal description
subClassOf UndefinedAtomStereocenterCount

UndefinedBondStereocenterCount#

IRI http://semanticscience.org/resource/CHEMINF_000215
Annotations
prefLabel UndefinedBondStereocenterCount
label undefined bond stereocenter count
definition Undefined bond stereocenter count
Formal description
subClassOf BondStereocenterCount
Subclasses UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary

UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000375
Annotations
prefLabel UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary
label undefined bond stereocenter count generated by the pubchem software library
definition Undefined bond stereocenter count generated by the pubchem software library
Formal description
subClassOf UndefinedBondStereocenterCount

UniqueIngredientIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000563
Annotations
prefLabel UniqueIngredientIdentifier
label Unique Ingredient Identifier
definition Identifier used by the USA Food and Drug Administration.
Formal description
subClassOf ChemicalDatabaseIdentifier

UpperExplosiveLimitDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000435
Annotations
prefLabel UpperExplosiveLimitDescriptor
label upper explosive limit descriptor
definition A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature.
Formal description
subClassOf PhysicalDescriptor
Restrictions

VABCVolumeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000299
Annotations
prefLabel VABCVolumeDescriptor
label VABC volume descriptor
definition VABC volume descriptor
Formal description
subClassOf VolumeDescriptor

ValenceCarbonConnectivityIndex(order0)#

IRI http://semanticscience.org/resource/CHEMINF_001536
Annotations
prefLabel ValenceCarbonConnectivityIndex(order0)
label valence carbon connectivity index (order 0)
definition Descriptor that calculates carbon valence connectivity index (order 0).
Formal description
subClassOf TopologicalDescriptor

ValenceCarbonConnectivityIndex(order1)#

IRI http://semanticscience.org/resource/CHEMINF_001539
Annotations
prefLabel ValenceCarbonConnectivityIndex(order1)
label valence carbon connectivity index (order 1)
definition Descriptor that calculates carbon valence connectivity index (order 1).
Formal description
subClassOf TopologicalDescriptor

ValenceConnectivityIndex(order0)#

IRI http://semanticscience.org/resource/CHEMINF_001535
Annotations
prefLabel ValenceConnectivityIndex(order0)
label valence connectivity index (order 0)
definition Descriptor that calculates atomic valence connectivity index (order 0).
Formal description
subClassOf TopologicalDescriptor

ValenceConnectivityIndex(order1)#

IRI http://semanticscience.org/resource/CHEMINF_001538
Annotations
prefLabel ValenceConnectivityIndex(order1)
label valence connectivity index (order 1)
definition Descriptor that calculates atomic valence connectivity index (order 1).
Formal description
subClassOf TopologicalDescriptor

ValidatedChemicalDatabaseIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000467
Annotations
prefLabel ValidatedChemicalDatabaseIdentifier
label validated chemical database identifier
definition Validated chemical database identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

ValineCount#

IRI http://semanticscience.org/resource/CHEMINF_000289
Annotations
prefLabel ValineCount
label valine count
definition Valine count
Formal description
subClassOf AminoAcidCount

VaporDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000440
Annotations
prefLabel VaporDensityDescriptor
label vapor density descriptor
definition A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen.
Formal description
subClassOf PhysicalDescriptor
Restrictions

VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000362
Annotations
prefLabel VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label vapour pressure calculated by ACD/Labs PhysChem software library version 12.01
definition Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.
Formal description
subClassOf VapourPressureDescriptor

VapourPressureDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000419
Annotations
prefLabel VapourPressureDescriptor
label vapour pressure descriptor
definition A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure.
Formal description
subClassOf PhysicalDescriptor
Subclasses VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

VertexAdjacencyMatrixDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000181
Annotations
prefLabel VertexAdjacencyMatrixDescriptor
label vertex adjacency matrix descriptor
definition Vertex adjacency matrix descriptor
Formal description
subClassOf GeometricDescriptor
Restrictions

VolumeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000242
Annotations
prefLabel VolumeDescriptor
label volume descriptor
definition A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity.
Formal description
subClassOf DimensionalExtentDescriptor
Subclasses ConformerVolumeDescriptor, VABCVolumeDescriptor
Restrictions

WHIM#

IRI http://semanticscience.org/resource/CHEMINF_001529
Annotations
prefLabel WHIM
label WHIM
definition Holistic descriptors described by Todeschini et al.
Formal description
subClassOf TopologicalDescriptor

WNSAMinus1#

IRI http://semanticscience.org/resource/CHEMINF_000166
Annotations
prefLabel WNSAMinus1
altLabel WNSA-1
label WNSA-1
definition PNSA-1 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WNSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000167
Annotations
prefLabel WNSAMinus2
altLabel WNSA-2
label WNSA-2
definition PNSA-2 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WNSAMinus3#

IRI http://semanticscience.org/resource/CHEMINF_000168
Annotations
prefLabel WNSAMinus3
altLabel WNSA-3
label WNSA-3
definition PNSA-3 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WPSAMinus1#

IRI http://semanticscience.org/resource/CHEMINF_000163
Annotations
prefLabel WPSAMinus1
altLabel WPSA-1
label WPSA-1
definition PPSA-1 * total molecular surface area / 1000
Formal description
subClassOf SurfaceAreaDescriptor

WPSAMinus2#

IRI http://semanticscience.org/resource/CHEMINF_000164
Annotations
prefLabel WPSAMinus2
altLabel WPSA-2
label WPSA-2
definition PPSA-2 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WPSAMinus3#

IRI http://semanticscience.org/resource/CHEMINF_000165
Annotations
prefLabel WPSAMinus3
altLabel WPSA-3
label WPSA-3
definition PPSA-3 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WeightedPath#

IRI http://semanticscience.org/resource/CHEMINF_001528
Annotations
prefLabel WeightedPath
label weighted path
definition The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching.
Formal description
subClassOf TopologicalDescriptor

WeightedQuantitativeEstimateOfDrugMinuslikeness#

IRI http://semanticscience.org/resource/CHEMINF_000431
Annotations
prefLabel WeightedQuantitativeEstimateOfDrugMinuslikeness
label weighted quantitative estimate of drug-likeness
definition Weighted quantitative estimate of drug-likeness
Formal description
subClassOf PhysicalDescriptor

WienerPathNumber#

IRI http://semanticscience.org/resource/CHEMINF_000117
Annotations
prefLabel WienerPathNumber
label Wiener path number
definition Half the sum of all the distance matrix entries, topological index of atom-atom distances.
Formal description
subClassOf TopologicalDescriptor

WienerPolarityNumberDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000137
Annotations
prefLabel WienerPolarityNumberDescriptor
label Wiener polarity number descriptor
definition Half the sum of all the distance matrix entries with a value of 3
Formal description
subClassOf TopologicalDescriptor

XLogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000186
Annotations
prefLabel XLogPDescriptor
altLabel XLogP
label XLogP descriptor
definition A LogP descriptor based on the atom-type method described in Wang, R., Fu, Y., and Lai, L.. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621.
Formal description
subClassOf LogPDescriptor
Subclasses Xlogp3CalculatedByTheXlogp3Software

Xlogp3CalculatedByTheXlogp3Software#

IRI http://semanticscience.org/resource/CHEMINF_000395
Annotations
prefLabel Xlogp3CalculatedByTheXlogp3Software
label xlogp3 calculated by the xlogp3 software
definition Xlogp3 calculated by the xlogp3 software
Formal description
subClassOf XLogPDescriptor

ZagrebIndex#

IRI http://semanticscience.org/resource/CHEMINF_000046
Annotations
prefLabel ZagrebIndex
label zagreb index
definition The sum of the squared atom degrees of all heavy atoms.
Formal description
subClassOf CountDescriptor