CHEMINF descriptors Index#

Cheminf Terms#

Classes#

ACDLabsIndexName#

IRI http://semanticscience.org/resource/CHEMINF_000523
Annotations
prefLabel ACDLabsIndexName
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
definition ALogP calculated by Pipeline Pilot
Formal description
subClassOf ALogPDescriptor

ALogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000295
Annotations
prefLabel ALogPDescriptor
altLabel ALogP
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
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
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)
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)
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
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
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
definition Alanine count
Formal description
subClassOf AminoAcidCount

AminoAcidCount#

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

ArginineCount#

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

AromaticAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000232
Annotations
prefLabel AromaticAtomCount
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
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
definition Aromatic cycle count
Formal description
subClassOf CycleCount

AromaticityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000056
Annotations
prefLabel AromaticityDescriptor
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
definition Asparagine count
Formal description
subClassOf AminoAcidCount

AspartateCount#

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

AtmosphericOHRateConstant#

IRI http://semanticscience.org/resource/CHEMINF_000434
Annotations
prefLabel AtmosphericOHRateConstant
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
Formal description
subClassOf ChemicalEntity

AtomCount#

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

AtomStereocenterCount#

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

AtomicChargeDensityDescriptor#

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

AtomicConnectivityIndex#

IRI http://semanticscience.org/resource/CHEMINF_000116
Annotations
prefLabel AtomicConnectivityIndex
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
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
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
definition Atomic mass descriptor
Formal description
subClassOf MassDescriptor
Restrictions

AtomicOrder#

IRI http://semanticscience.org/resource/CHEMINF_000010
Annotations
prefLabel AtomicOrder
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
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
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
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
definition http://goldbook.iupac.org/V06588.html]
Formal description
subClassOf ElectronicDescriptor
Restrictions

AutoignitionTemperatureDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000444
Annotations
prefLabel AutoignitionTemperatureDescriptor
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
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
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 AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularWeightCalculatedByPipelinePilot, MolecularWeightCalculatedByThePubchemSoftwareLibrary, MolecularWeightOfTheCorrespondingFreeBase, AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092

AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000484
Annotations
prefLabel AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
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
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
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
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 BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions

BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000347
Annotations
prefLabel BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
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
definition Bond charge density descriptor
Formal description
subClassOf ChargeDensityDescriptor

BondCount#

IRI http://semanticscience.org/resource/CHEMINF_000233
Annotations
prefLabel BondCount
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
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
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
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
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
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
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
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
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
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
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
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
definition Bond stereocenter count
Formal description
subClassOf StereocenterCount
Subclasses UndefinedBondStereocenterCount, DefinedBondStereocenterCount

BondsToAtom#

IRI http://semanticscience.org/resource/CHEMINF_001505
Annotations
prefLabel BondsToAtom
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
definition Identifier used by the Chemical Abstracts Service database.
Formal description
subClassOf ChemicalDatabaseIdentifier

CanonicalSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000007
Annotations
prefLabel CanonicalSMILESDescriptor
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
definition Canonical smiles generated by OEChem
Formal description
subClassOf CanonicalSMILESDescriptor

CarbonConnectivityIndex(order0)#

IRI http://semanticscience.org/resource/CHEMINF_001534
Annotations
prefLabel CarbonConnectivityIndex(order0)
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)
definition Descriptor that calculates carbon connectivity index (order 1).
Formal description
subClassOf TopologicalDescriptor

CarbonTypes#

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

ChEBIIdentifier#

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

ChEBIName#

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

ChEMBLIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000412
Annotations
prefLabel ChEMBLIdentifier
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
definition Charge delocalization descriptor
Formal description
subClassOf ElectronicDescriptor
Subclasses AtomicHardnessDescriptor, AtomicPolarizabilitySum, MolarRefractivity, IonizationEnergyDescriptor, MolecularPolarizability, AtomicSoftnessDescriptor

ChargeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000231
Annotations
prefLabel ChargeDensityDescriptor
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
definition A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity.
Formal description
subClassOf ElectronicDescriptor
Subclasses TotalFormalChargeDescriptor, FormalChargeDescriptor, PartialChargeDescriptor
Restrictions

ChargeWeightedPartialNegativeSurfaceArea#

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

ChemSpiderIdentifier#

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

ChemSpiderTitle#

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

ChemSpiderUnvalidatedSynonym#

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

ChemSpiderValidatedSynonym#

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

ChemicalConnectivityTable#

IRI http://semanticscience.org/resource/CHEMINF_000055
Annotations
prefLabel ChemicalConnectivityTable
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
definition Chemical database identifier
Formal description
subClassOf IdentifyingDescriptor
Subclasses ValidatedChemicalDatabaseIdentifier, UniqueIngredientIdentifier, NationalServiceCenterNumber, EuropeanRegistryOfMaterialsIdentifier, HMDBIdentifier, GenBankNucleotideIdentifier, LipidMapsIdentifier, GenBankProteinIdentifier, ChemSpiderIdentifier, DrugBankIdentifier, ReactomeIdentifier, SwissLipidsIdentifier, PubChemIdentifier, ChEMBLIdentifier, CASRegistryNumber, ECNumber, ChEBIIdentifier, PDBLigandIdentifier, RTECSIdentifier, MolMeDBIdentifier, PDBStructureIdentifier, KEGGIdentifier

ChemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000123
Annotations
prefLabel ChemicalDescriptor
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, GeometricDescriptor, QSARDescriptor, TopologicalDescriptor, StereochemicalDescriptor, ElectronicDescriptor, ConstitutionalDescriptor, IdentifyingDescriptor, StructuralDescriptor, PositionalDescriptor, TextualChemicalDescriptor, ChemicalSubstanceDescriptor, NumericChemicalDescriptor
Restrictions

ChemicalEntity#

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

ChemicalGraph#

IRI http://semanticscience.org/resource/CHEMINF_000400
Annotations
prefLabel ChemicalGraph
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
definition Chemical substance, http://goldbook.iupac.org/C01039.html]
Formal description
subClassOf ChemicalEntity

ChemicalSubstanceDescriptor#

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

ChiChainIndices#

IRI http://semanticscience.org/resource/CHEMINF_001506
Annotations
prefLabel ChiChainIndices
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
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
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
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
definition Cis-trans stereochemical descriptor, http://goldbook.iupac.org/C01092.html]
Formal description
subClassOf RelativeConfigurationStereochemicalDescriptor
Subclasses CisStereochemicalDescriptor, TransStereochemicalDescriptor

CisStereochemicalDescriptor#

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

CollectionOf3DAtomicCoordinates#

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

CollectionOf3DCoordinates#

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

ComplexityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000219
Annotations
prefLabel ComplexityDescriptor
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
definition Conformer volume descriptor
Formal description
subClassOf VolumeDescriptor

ConnectivitySMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_001104
Annotations
prefLabel ConnectivitySMILESDescriptor
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
definition Constitutional descriptor
Formal description
subClassOf ChemicalDescriptor
Subclasses CountDescriptor, MolecularFormula, PeriodOfAnAtom, PiMinuscontactOfTwoAtoms, ProtonBelongingToAnAromaticSystem, ProtonBelongingToAPiMinussystem, GroupOfAnAtom

CountDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000209
Annotations
prefLabel CountDescriptor
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 AminoAcidCount, AcidicGroupCount, AtomCount, TautomerCount, CovalentUnitCount, CycleCount, BondCount, StereocenterCount, HydrogenBondDonorCount, StructuralAlertCount, HydrogenBondAcceptorCount, AtomicDegree, EffectiveRotorCount, ZagrebIndex, PiMinussystemSize, ProtonCount, BasicGroupCount, NeutronCount, SizeOfLargestChain

CovalentUnitCount#

IRI http://semanticscience.org/resource/CHEMINF_000280
Annotations
prefLabel CovalentUnitCount, HistidineCount
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
definition Covalent unit count generated by pubchem software library
Formal description
subClassOf CovalentUnitCount

CycleBasis#

IRI http://semanticscience.org/resource/CHEMINF_000105
Annotations
prefLabel CycleBasis
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
definition Cycle count
Formal description
subClassOf CountDescriptor
Subclasses AromaticCycleCount

CysteineCount#

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

DLStereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000051
Annotations
prefLabel DLStereochemicalDescriptor
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
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
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
definition difference of PPSA-3 and PNSA-3
Formal description
subClassOf SurfaceAreaDescriptor

DStereochemicalDescriptor#

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

DefinedAtomStereocenterCount#

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

DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000370
Annotations
prefLabel DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
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
definition Defined bond stereocenter count
Formal description
subClassOf BondStereocenterCount
Subclasses DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary

DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000371
Annotations
prefLabel DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary
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
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
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
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, BondLengthDescriptor, VolumeDescriptor

DissociationEnergyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000210
Annotations
prefLabel DissociationEnergyDescriptor
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 BondDissociationGibbsEnergyDescriptor, BondDissociationEntropyDescriptor, BondDissociationEnthalpyDescriptor

DistanceToAtom#

IRI http://semanticscience.org/resource/CHEMINF_001540
Annotations
prefLabel DistanceToAtom
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)
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
definition Database identifier used by DrugBank.
Formal description
subClassOf ChemicalDatabaseIdentifier

DrugTradeName#

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

ECNumber#

IRI http://semanticscience.org/resource/CHEMINF_000447
Annotations
prefLabel ECNumber, EINECSNo, EuropeanCommunityNumber
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
definition Eccentric connectivity index descriptor
Formal description
subClassOf TopologicalDescriptor

EffectivePolarizability#

IRI http://semanticscience.org/resource/CHEMINF_001541
Annotations
prefLabel EffectivePolarizability
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
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
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
definition Electronic descriptor
Formal description
subClassOf ChemicalDescriptor
Subclasses DonorFieldAtoms(Boehm,Klebe), EquilibriumConstant, ChargeDensityDescriptor, BondPolarizabilities, ProtonTotalPartialCharge, ChargeDelocalizationDescriptor, AromaticityDescriptor, BondSigmaElectronegativity, HydrogenBondDonors(Daylight), EffectivePolarizability, HybridizationDescriptor, AcceptorsOrDonorsFieldAtoms(Boehm,Klebe), PartialTotalCharge(MMFF94), PartialPiCharge, BondPartialSigmaCharge, BondPartialPiCharge, InductiveAtomicHardness, HydrogenBondAcceptors(Daylight), AcceptorFieldAtoms(Boehm,Klebe), ChargeDescriptor, LowestUnoccupiedMolecularOrbitalEnergy, AtomicValence, BondPartialTotalCharge, PartialSigmaCharge, RelativePermittivityDescriptor, ElectronegativityDescriptor, PiElectronegativity, BondMultiplicityDescriptor, TAERECONDescriptorsForAminoAcidSequences, HighestOccupiedMolecularOrbitalEnergy, OxidationState

EnergeticDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000016
Annotations
prefLabel EnergeticDescriptor
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, DissociationEnergyDescriptor, SolvationEnergyDescriptor

EnergyBandGap#

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

EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000361
Annotations
prefLabel EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
definition Equilibrium constant
Formal description
subClassOf ElectronicDescriptor
Subclasses PKa, AcidDissociationConstant

EuropeanRegistryOfMaterialsIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000569
Annotations
prefLabel EuropeanRegistryOfMaterialsIdentifier
definition https://nanocommons.github.io/identifiers/).
Formal description
subClassOf ChemicalDatabaseIdentifier

EvaporationRateDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000443
Annotations
prefLabel EvaporationRateDescriptor
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
definition Exact mass calculated by pubchem software library
Formal description
subClassOf ExactMassDescriptor

ExactMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000217
Annotations
prefLabel ExactMassDescriptor
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
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
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
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
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
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
definition PPSA-3 / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

File#

IRI http://semanticscience.org/resource/CHEMINF_000057
Annotations
prefLabel File, MeltMassFlowRate
Formal description
subClassOf PhysicalDescriptor
Subclasses MOLfile

FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000360
Annotations
prefLabel FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
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
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 FormationEnthalpyDescriptor, FormationGibbsEnergyDescriptor, FormationEntropyDescriptor

FormationEnthalpyDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000241
Annotations
prefLabel FormationEnthalpyDescriptor
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
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
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
definition defined as @cdk.cite{Nilakantan06}
Formal description
subClassOf ComplexityDescriptor

FreezingPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000432
Annotations
prefLabel FreezingPointDescriptor
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
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
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
definition GenBank Nucleotide Identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

GenBankProteinIdentifier#

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

GenericSMILESDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000149
Annotations
prefLabel GenericSMILESDescriptor
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
definition A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.
Formal description
subClassOf ChemicalDescriptor
Subclasses MomentsOfInertia, DimensionalExtentDescriptor, GravitationalIndex, VertexAdjacencyMatrixDescriptor, AtomicConnectivityIndex, RatioOfLengthToBreadthDescriptor, DistanceToAtom, BondOrderDescriptor

GlutamateCount#

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

GlutamineCount#

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

GlycineCount#

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

GravitationalIndex#

IRI http://semanticscience.org/resource/CHEMINF_001510
Annotations
prefLabel GravitationalIndex
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)
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
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
definition Database identifier used by Human Metabolome Database.
Formal description
subClassOf ChemicalDatabaseIdentifier

HeavyAtomCount#

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

HeavyAtomCountGeneratedByPubchemSoftwareLibrary#

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

HenrysLawConstant#

IRI http://semanticscience.org/resource/CHEMINF_000433
Annotations
prefLabel HenrysLawConstant
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
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
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)
definition Hybridization descriptor (VSEPR)
Formal description
subClassOf HybridizationDescriptor

HybridizationRatio#

IRI http://semanticscience.org/resource/CHEMINF_001542
Annotations
prefLabel HybridizationRatio
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
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 HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondAcceptorCountCalculatedByCactvs, HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondAcceptorCountCalculatedByPipelinePilot
Restrictions

HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000345
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
definition Hydrogen bond acceptor count calculated by cactvs
Formal description
subClassOf HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByPipelinePilot#

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

HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000803
Annotations
prefLabel HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092
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)
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
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 HydrogenBondDonorCountCalculatedByPipelinePilot, HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondDonorCountCalculatedByCactvs
Restrictions

HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000346
Annotations
prefLabel HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
definition Hydrogen bond donor count calculated by cactvs
Formal description
subClassOf HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByPipelinePilot#

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

HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000804
Annotations
prefLabel HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092
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)
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
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
definition IUPAC Name generated by LexiChem
Formal description
subClassOf IUPACName

IdentifyingDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000061
Annotations
prefLabel IdentifyingDescriptor
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 ChemicalDatabaseIdentifier, MolecularEntityName, TUCANDescriptor, InChIKey

InChICalculatedByLibraryVersion1.0.4#

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

InChIDescriptor#

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

InChIKey#

IRI http://semanticscience.org/resource/CHEMINF_000059
Annotations
prefLabel 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
definition InChIKey generated by software version 1.0.4
Formal description
subClassOf InChIKey

InChIWithFixedHLayer#

IRI http://semanticscience.org/resource/CHEMINF_000524
Annotations
prefLabel InChIWithFixedHLayer
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
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
definition Inductive atomic hardness
Formal description
subClassOf ElectronicDescriptor

InternationalNonMinusproprietaryName#

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

IonizationEnergyDescriptor#

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

IsoleucineCount#

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

IsomericSMILESDescriptor#

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

IsomericSMILESGeneratedByOEChem#

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

IsotopeAtomCount#

IRI http://semanticscience.org/resource/CHEMINF_000301
Annotations
prefLabel IsotopeAtomCount
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
definition Isotope atom count generated by pubchem software library
Formal description
subClassOf IsotopeAtomCount

KEGGIdentifier#

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

KierAndHallKappaMolecularShapeIndices#

IRI http://semanticscience.org/resource/CHEMINF_001543
Annotations
prefLabel KierAndHallKappaMolecularShapeIndices
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
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
definition L stereochemical descriptor
Formal description
subClassOf DLStereochemicalDescriptor

LeucineCount#

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

LipidMapsIdentifier#

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

LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000344
Annotations
prefLabel LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
definition LogD descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01, LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware

LogPCalculatedByACDLabsPhysChemSoftware#

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

LogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000251
Annotations
prefLabel LogPDescriptor
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 ALogPDescriptor, XLogPDescriptor, MLogPDescriptor, LogPCalculatedByACDLabsPhysChemSoftware, LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092
Restrictions

LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092#

IRI http://semanticscience.org/resource/CHEMINF_000805
Annotations
prefLabel LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092
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
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
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
definition Lysine count
Formal description
subClassOf AminoAcidCount

MLogPDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000187
Annotations
prefLabel MLogPDescriptor
altLabel MannholdLogP
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
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
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
definition Mass descriptor
Formal description
subClassOf PhysicalDescriptor
Subclasses MolecularMassDescriptor, AtomicMassDescriptor, MetalElementMassDescriptor
Restrictions

MaximalRatioOfLengthToBreadthDescriptor#

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

MedchemFriendlyDescriptor#

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

MedchemFriendlyDescriptorCalculatedByPipelinePilot#

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

MeltingPointDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000256
Annotations
prefLabel MeltingPointDescriptor
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
definition Metal atom count
Formal description
subClassOf AtomCount

MetalElementMassDescriptor#

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

MethionineCount#

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

MinimalRatioOfLengthToBreadthDescriptor#

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

MinimumExplosiveConcentrationDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000437
Annotations
prefLabel MinimumExplosiveConcentrationDescriptor
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
definition - stereochemical descriptor
Formal description
subClassOf PlusMinusStereochemicalDescriptor

MolMeDBIdentifier#

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

MolarRefractivity#

IRI http://semanticscience.org/resource/CHEMINF_000001
Annotations
prefLabel MolarRefractivity
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
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
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
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
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
definition Molecular entity
Formal description
subClassOf ChemicalEntity
Subclasses PolyatomicEntity

MolecularEntityName#

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

MolecularFormula#

IRI http://semanticscience.org/resource/CHEMINF_000042
Annotations
prefLabel MolecularFormula
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
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
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
definition Molecular formula calculated by the pubchem software library
Formal description
subClassOf MolecularFormula

MolecularMassDescriptor#

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

MolecularPolarizability#

IRI http://semanticscience.org/resource/CHEMINF_000179
Annotations
prefLabel MolecularPolarizability
altLabel BPol
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
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
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
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
definition Molecular weight calculated by pipeline pilot
Formal description
subClassOf AverageMolecularWeightDescriptor

MolecularWeightCalculatedByThePubchemSoftwareLibrary#

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

MolecularWeightOfTheCorrespondingFreeBase#

IRI http://semanticscience.org/resource/CHEMINF_000350
Annotations
prefLabel MolecularWeightOfTheCorrespondingFreeBase
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
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
definition Monoisotopic mass calculated by the pubchem software library
Formal description
subClassOf MonoisotopicMassDescriptor

MonoisotopicMassDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000218
Annotations
prefLabel MonoisotopicMassDescriptor
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 MonoisotopicMassCalculatedByThePubchemSoftwareLibrary, MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000485
Annotations
prefLabel MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
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
definition The Moreau-Broto autocorrelation descriptors using polarizability.
Formal description
subClassOf TopologicalDescriptor

MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000324
Annotations
prefLabel MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary
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
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
definition An InChI-like descriptor for nanomaterials.
Formal description
subClassOf StructuralDescriptor
Restrictions

NationalServiceCenterNumber#

IRI http://semanticscience.org/resource/CHEMINF_000565
Annotations
prefLabel NationalServiceCenterNumber
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
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
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
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
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
definition Numeric chemical descriptor
Formal description
subClassOf ChemicalDescriptor

OdorDetectionThresholdDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000441
Annotations
prefLabel OdorDetectionThresholdDescriptor
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
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
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
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
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
definition Oxygen atom count
Formal description
subClassOf AtomCount

PDBLigandIdentifier#

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

PDBStructureIdentifier#

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

PHDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000442
Annotations
prefLabel PHDescriptor
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
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
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
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
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
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
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
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
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)
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
definition Partition coefficient
Formal description
subClassOf PhysicalDescriptor

PeriodOfAnAtom#

IRI http://semanticscience.org/resource/CHEMINF_001523
Annotations
prefLabel PeriodOfAnAtom
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
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
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
definition A measure of the anisotropy in a molecule
Formal description
subClassOf TopologicalDescriptor
Subclasses PetitjeanGeometricShapeIndex, PetitjeanTopologicalShapeIndex

PetitjeanTopologicalShapeIndex#

IRI http://semanticscience.org/resource/CHEMINF_000182
Annotations
prefLabel PetitjeanTopologicalShapeIndex
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
definition Phenylalanine count
Formal description
subClassOf AminoAcidCount

PhysicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000025
Annotations
prefLabel PhysicalDescriptor
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, MolarVolumeDescriptor, MedchemFriendlyDescriptor, FlashPointDescriptor, VapourPressureDescriptor, PartitionCoefficient, BoilingPointDescriptor, HenrysLawConstant, RuleOfFiveViolationsDescriptor, UpperExplosiveLimitDescriptor, MassDescriptor, LogPDescriptor, LogDDescriptor, File, PHDescriptor, MinimumExplosiveConcentrationDescriptor, RefractiveIndexDescriptor, SurfaceTensionDescriptor, DensityDescriptor, RelativeDensityDescriptor, EnthalpyOfVaporizationDescriptor, BioconcentrationFactorDescriptor, OrganicCarbonAdsorptionDescriptor, WeightedQuantitativeEstimateOfDrugMinuslikeness, SoilHalfMinuslifeDescriptor, VaporDensityDescriptor, LowerExplosiveLimitDescriptor, AtmosphericOHRateConstant, OdorDetectionThresholdDescriptor, EvaporationRateDescriptor, AutoignitionTemperatureDescriptor, RuleOfThreePassesDescriptor, SpecificGravityDescriptor, MolecularSpeciesAtPH7.4Descriptor, FreezingPointDescriptor

PiElectronegativity#

IRI http://semanticscience.org/resource/CHEMINF_001546
Annotations
prefLabel PiElectronegativity
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
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
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
definition +/- stereochemical descriptor
Formal description
subClassOf RelativeConfigurationStereochemicalDescriptor
Subclasses MinusStereochemicalDescriptor, PlusStereochemicalDescriptor
Restrictions

PlusStereochemicalDescriptor#

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

PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000349
Annotations
prefLabel PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
definition Polar surface area descriptor
Formal description
subClassOf SurfaceAreaDescriptor
Subclasses PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, PolarSurfaceAreaDescriptorCalculatedByPipelinePilot, TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092

PolarSurfaceAreaDescriptorCalculatedByPipelinePilot#

IRI http://semanticscience.org/resource/CHEMINF_000308
Annotations
prefLabel PolarSurfaceAreaDescriptorCalculatedByPipelinePilot
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
definition Polyatomic entity
Formal description
subClassOf MolecularEntity

PositionalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000041
Annotations
prefLabel PositionalDescriptor
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
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 ChemSpiderValidatedSynonym, ChEBIName

ProlineCount#

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

ProtonBelongingToAPiMinussystem#

IRI http://semanticscience.org/resource/CHEMINF_001518
Annotations
prefLabel ProtonBelongingToAPiMinussystem
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
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
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
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)
definition PubChem compound identifier (CID)
Formal description
subClassOf PubChemIdentifier
Subclasses PubChemConformerIdentifier

PubChemConformerIdentifier#

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

PubChemIdentifier#

IRI http://semanticscience.org/resource/CHEMINF_000302
Annotations
prefLabel PubChemIdentifier
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)
definition PubChem substance identifier (SID)
Formal description
subClassOf PubChemIdentifier

PubchemDepositorMinussuppliedMolecularEntityName#

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

QSARDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000064
Annotations
prefLabel QSARDescriptor
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
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
definition THSA / total molecular surface area
Formal description
subClassOf SurfaceAreaDescriptor

RPSA#

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

RSStereochemicalDescriptor#

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

RStereochemicalDescriptor#

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

RTECSIdentifier#

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

RatioOfLengthToBreadthDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000189
Annotations
prefLabel RatioOfLengthToBreadthDescriptor
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
definition Database identifier used by Reactome.
Formal description
subClassOf ChemicalDatabaseIdentifier

RefractiveIndexDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000253
Annotations
prefLabel RefractiveIndexDescriptor
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
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, DLStereochemicalDescriptor, PlusMinusStereochemicalDescriptor

RelativeDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000439
Annotations
prefLabel RelativeDensityDescriptor
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
definition most negative charge / total negative charge
Formal description
subClassOf SurfaceAreaDescriptor

RelativeNegativeChargeSurfaceArea#

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

RelativePermittivityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000261
Annotations
prefLabel RelativePermittivityDescriptor
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
definition most positive charge / total positive charge
Formal description
subClassOf SurfaceAreaDescriptor

RelativePositiveChargeSurfaceArea#

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

RotatableBondCount#

IRI http://semanticscience.org/resource/CHEMINF_000254
Annotations
prefLabel RotatableBondCount
altLabel RotatableBondsCount
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 NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, RotatableBondCountCalculatedByPipelinePilot, RotatableBondCountCalculatedByCactvs
Restrictions

RotatableBondCountCalculatedByCactvs#

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

RotatableBondCountCalculatedByPipelinePilot#

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

RuleOfFiveViolationsCalculatedByPipelinePilot#

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

RuleOfFiveViolationsDescriptor#

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

RuleOfThreePassesCalculatedByPipelinePilot#

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

RuleOfThreePassesDescriptor#

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

SMARTSDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000019
Annotations
prefLabel SMARTSDescriptor
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
definition A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.
Formal description
subClassOf StructuralDescriptor
Subclasses IsomericSMILESDescriptor, CanonicalSMILESDescriptor, GenericSMILESDescriptor, ConnectivitySMILESDescriptor
Restrictions

SStereochemicalDescriptor#

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

SerineCount#

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

SizeOfLargestAliphaticChain#

IRI http://semanticscience.org/resource/CHEMINF_000240
Annotations
prefLabel SizeOfLargestAliphaticChain
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
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
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
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
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
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
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
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
definition Stereocenter count
Formal description
subClassOf CountDescriptor
Subclasses AtomStereocenterCount, BondStereocenterCount

StereochemicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000027
Annotations
prefLabel StereochemicalDescriptor
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
definition Structural alert count
Formal description
subClassOf CountDescriptor

StructuralDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000085
Annotations
prefLabel StructuralDescriptor
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 TUCANDescriptor, ComplexityDescriptor, SMILESDescriptor, CollectionOf3DCoordinates, SMARTSDescriptor, InChIDescriptor, MOLfileDescriptor, FusedCycles, FunctionalGroupDescriptor, NInChIDescriptor, ChemicalConnectivityTable, CycleBasis, ChemicalGraph

StructureComplexityCalculatedByCactvs#

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

SurfaceAreaDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000229
Annotations
prefLabel SurfaceAreaDescriptor
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 PNSAMinus2, FPSAMinus2, PartialPositiveSurfaceArea, TopologicalSurfaceAreaDescriptor, WPSAMinus3, FNSAMinus2, FNSAMinus3, ChargeWeightedPartialNegativeSurfaceArea, THSA, DPSAMinus3, PolarSurfaceAreaDescriptor, PartialNegativeSurfaceArea, RelativePositiveCharge, RelativeNegativeChargeSurfaceArea, FNSAMinus1, DPSAMinus1, DPSAMinus2, PPSAMinus2, TPSA, RPSA, WNSAMinus1, WNSAMinus2, FPSAMinus1, ChargeWeightedPartialPositiveSurfaceArea, WPSAMinus1, WPSAMinus2, FPSAMinus3, RelativePositiveChargeSurfaceArea, RelativeNegativeCharge, WNSAMinus3, RHSA
Restrictions

SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#

IRI http://semanticscience.org/resource/CHEMINF_000368
Annotations
prefLabel SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
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
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
definition SwissLipids identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

SystematicName#

IRI http://semanticscience.org/resource/CHEMINF_000106
Annotations
prefLabel SystematicName
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
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
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
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)
definition TPSA (fragments)
Formal description
subClassOf TopologicalPolarSurfaceAreaDescriptor

TPSACalculatedByCactvs#

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

TUCANDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000518
Annotations
prefLabel TUCANDescriptor
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
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
definition Tautomer count calculated by cactvs
Formal description
subClassOf TautomerCount

TextualChemicalDescriptor#

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

ThreonineCount#

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

TopologicalDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000092
Annotations
prefLabel TopologicalDescriptor
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 PetitjeanShapeIndex, WHIM, MoreauMinusBrotoAutocorrelation(charge)Descriptors, ValenceCarbonConnectivityIndex(order0), ChiPathIndices, MoreauMinusBrotoAutocorrelation(polarizability)Descriptors, CarbonConnectivityIndex(order1), CarbonConnectivityIndex(order0), EccentricConnectivityIndexDescriptor, MolecularDistanceEdge, WienerPathNumber, HybridizationRatio, CarbonTypes, ChiClusterIndices, BondsToAtom, KierAndHallKappaMolecularShapeIndices, RDFProtonDescriptor, MoreauMinusBrotoAutocorrelation(mass)Descriptors, ValenceConnectivityIndex(order0), WeightedPath, BCUT, PetitjeanNumber, ChiPathMinusclusterIndices, WienerPolarityNumberDescriptor, ChiChainIndices, KierHallSMARTS, ValenceCarbonConnectivityIndex(order1), ValenceConnectivityIndex(order1)

TopologicalPolarSurfaceAreaDescriptor#

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

TopologicalSurfaceAreaDescriptor#

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

TotalFormalChargeCalculatedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000336
Annotations
prefLabel TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
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
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
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
definition Trans stereochemical descriptor
Formal description
subClassOf CisMinustransStereochemicalDescriptor

TrivialName#

IRI http://semanticscience.org/resource/CHEMINF_000109
Annotations
prefLabel TrivialName
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
definition Tryptophan count
Formal description
subClassOf AminoAcidCount

TyrosineCount#

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

UndefinedAtomStereocenterCount#

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

UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000374
Annotations
prefLabel UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
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
definition Undefined bond stereocenter count
Formal description
subClassOf BondStereocenterCount
Subclasses UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary

UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary#

IRI http://semanticscience.org/resource/CHEMINF_000375
Annotations
prefLabel UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary
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
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
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
definition VABC volume descriptor
Formal description
subClassOf VolumeDescriptor

ValenceCarbonConnectivityIndex(order0)#

IRI http://semanticscience.org/resource/CHEMINF_001536
Annotations
prefLabel ValenceCarbonConnectivityIndex(order0)
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)
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)
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)
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
definition Validated chemical database identifier
Formal description
subClassOf ChemicalDatabaseIdentifier

ValineCount#

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

VaporDensityDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000440
Annotations
prefLabel VaporDensityDescriptor
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
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
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
definition Vertex adjacency matrix descriptor
Formal description
subClassOf GeometricDescriptor
Restrictions

VolumeDescriptor#

IRI http://semanticscience.org/resource/CHEMINF_000242
Annotations
prefLabel VolumeDescriptor
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 VABCVolumeDescriptor, ConformerVolumeDescriptor
Restrictions

WHIM#

IRI http://semanticscience.org/resource/CHEMINF_001529
Annotations
prefLabel 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
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
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
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
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
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
definition PPSA-3 * total molecular surface area /1000
Formal description
subClassOf SurfaceAreaDescriptor

WeightedPath#

IRI http://semanticscience.org/resource/CHEMINF_001528
Annotations
prefLabel WeightedPath
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
definition Weighted quantitative estimate of drug-likeness
Formal description
subClassOf PhysicalDescriptor

WienerPathNumber#

IRI http://semanticscience.org/resource/CHEMINF_000117
Annotations
prefLabel WienerPathNumber
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
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
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
definition Xlogp3 calculated by the xlogp3 software
Formal description
subClassOf XLogPDescriptor

ZagrebIndex#

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