All Classes and Interfaces

Class	Description
AbstractMoleculeBuilder	Builds a molecular representation.
AtomConstAllRochElectrNeg	Gets the Allred-Rochow atomic electronegativity.
AtomConstCharge	Gets the atomic charge.
AtomConstFirstIonizPot	Gets the atomic first ionization potential.
AtomConstFunctionCall	Atomic constants function call interface.
AtomConstIntrState	Gets the atomic instrinsic state.
AtomConstIntrStateH	Gets the atomic instrinsic state (hydrogens included).
AtomConstMass	Gets the atomic mass.
AtomConstNum	Gets the atomic number.
AtomConstPaulElectrNeg	Gets the Pauling atomic electronegativity.
AtomConstPolariz	Gets the atomic polarizability.
AtomConstResult	Stores the atomic constants.
AtomConstSandElectrNeg	Gets the Sanderson atomic electronegativity.
AtomConstSigma	Gets the atomic sigma electrons.
AtomConstValence	Gets the atomic valence.
AtomConstVanWRad	Gets the van der Waals atomic radius.
AtomConstVanWVol	Gets the van der Waals atomic volume.
CdkBuilder	This class runs CDK descriptors calculation and harmonize the returned values as String maps.
CdkTools	This class provides tools to get and organize data from CDK descriptor classes.
CustomEdge	JGraphT customized edge.
Descriptor	Descriptor calculator classes interface.
DescriptorAcgc	Acidic groups count descriptors abstract class.
DescriptorAdjacencyMatrix	Adjacency distance matrix descriptors abstract class.
DescriptorAlogp	ALogP descriptors abstract class.
DescriptorApol	Atomic polarizabilities abstract class.
DescriptorAromAtomCount	Aromatic atoms count descriptors abstract class.
DescriptorAromBondCount	Aromatic bonds count descriptors abstract class.
DescriptorAtomCount	Atom count descriptors abstract class.
DescriptorAutocorrelation	Autocorrelation descriptors abstract class.
DescriptorBaryszMatrix	Barysz matrix descriptors abstract class.
DescriptorBasicGroupCount	Basic groups count descriptor abstract class.
DescriptorBcut	BCUT descriptors abstract class.
DescriptorBondCount	Bond count descriptors abstract class.
DescriptorBpol	Bonded atoms polarizabilities descriptor abstract class.
DescriptorBurdenModifiedEigenvalues	Burden modified eigenvalues descriptors abstract class.
DescriptorCarbonTypes	Carbon types descriptors abstract class.
DescriptorChiChain	Chi chain descriptors abstract class.
DescriptorChiCluster	Chi cluster descriptors abstract class.
DescriptorChiPath	Chi path descriptors abstract class.
DescriptorChiPathCluster	Chi path cluster descriptors abstract class.
DescriptorConstitutional	Constitutional descriptors abstract class.
DescriptorCrippen	Crippen LogP descriptors abstract class.
DescriptorDetourMatrix	Detour matrix descriptors abstract class.
DescriptorEccentricConnectIndex	Eccentric connectivity index descriptor abstract class.
DescriptorElectrTopolStateIndex	Electrotopological state index descriptors abstract class.
DescriptorExtendedTopochemIndex	Extended topochemical index descriptors abstract class.
DescriptorExtendedTopochemIndex.Eta	Stores eta values for extended topochemical index descriptors.
DescriptorFingerprintEstate	E-State fingerprints abstract class.
DescriptorFingerprintEstateCount	Kier and Hall fragment count fingerprints abstract class.
DescriptorFingerprintKlekotaRoth	Klekota and Roth fingerprints abstract class.
DescriptorFingerprintKlekotaRothCount	Klekota and Roth count fingerprints abstract class.
DescriptorFingerprintPubchem	Pubchem fingerprints abstract class.
DescriptorFingerprintSubstructure	Substructure fingerprints abstract class.
DescriptorFingerprintSubstructureCount	Substructure count fingerprints abstract class.
DescriptorFMF	FMF descriptor abstract class.
DescriptorFractionalCsp3	Fractional CSP3 descriptor abstract class.
DescriptorFractionalPsa	Fractional PSA descriptor abstract class.
DescriptorFragmentComplexity	Fragment complexity descriptor abstract class.
DescriptorHBondAcceptorsCount	Hydrogen bond acceptors count descriptors abstract class.
DescriptorHBondDonorsCount	Hydrogen bond donors count descriptors abstract class.
DescriptorHybridizationRatio	Hybridization ratio descriptor abstract class.
DescriptorInformationContent	Information content descriptors abstract class.
DescriptorJplogp	JPLogP descriptor abstract class.
DescriptorKappaShapeIndex	Kappa shape index descriptors abstract class.
DescriptorLargestChain	Largest chain descriptor abstract class.
DescriptorLargestPiSystem	Largest Pi system descriptor abstract class.
DescriptorLongestAliphaticChain	Longest aliphatic chain descriptor abstract class.
DescriptorMannholdLogp	Mannhold LogP descriptor abstract class.
DescriptorMlfer	Molecular linear free energy relation descriptors abstract class.
DescriptorMolecularDistanceEdge	Molecular distance edge descriptors abstract class.
DescriptorPathCount	Path count descriptors abstract class.
DescriptorPetitjeanNumber	Petitjean number descriptor abstract class.
DescriptorRingCount	Ring count descriptors abstract class.
DescriptorRotatableBondsCount	Rotatable bonds count descriptors abstract class.
DescriptorRuleOfFive	Rule of five descriptor abstract class.
DescriptorSpiroAtomCount	Spiro atom count descriptor abstract class.
DescriptorTopological	Topological descriptors abstract class.
DescriptorTopologicalCharge	Topological charge descriptors abstract class.
DescriptorTopologicalDistance	Topological distance matrix descriptor abstract class.
DescriptorTopologicalPolarSurfaceArea	Topological polar surface area descriptor abstract class.
DescriptorType	Descriptor type.
DescriptorVanDerWaalsVolume	Van der Waals volume descriptor abstract class.
DescriptorVertexAdjacencyMatrix	Vertex adjacency matrix descriptor abstract class.
DescriptorWalkCount	Walk count descriptors abstract class.
DescriptorWeight	Weight descriptors abstract class.
DescriptorWeightedPath	Weighted path descriptors abstract class.
DescriptorWienerNumbers	Wiener number descriptors abstract class.
DescriptorXlogp	XLogP descriptor abstract class.
DescriptorZagrebIndex	Zagreb index descriptor abstract class.
ElementsEnum	Table of atomic constants.
Molecule	Clones the internal molecular representation of a MoleculeBuilder object and adds manipulators and calculators.
Molecule.IntrState	Stores the atomic intrinsic state, sigma and valence electrons count.
MoleculeBuilderQsarME	This class builds a QSAR-ME Profiler compliant molecular representation.
MoleculeBuilderQsarWB	This class builds a QSAR-WB Descriptors compliant molecular representation.
QsarMEAromBondCount	Aromatic bonds count descriptors (QSAR-ME Profiler 2025).
QsarMEAtomCount	Atom count descriptors (QSAR-ME Profiler 2025).
QsarMEAutocorrelation	Autocorrelation descriptors (QSAR-ME Profiler 2025).
QsarMEBaryszMatrix	Barysz matrix descriptors (QSAR-ME Profiler 2025).
QsarMEBondCount	Bond count descriptors (QSAR-ME Profiler 2025).
QsarMEBurdenModifiedEigenvalues	Burden modified eigenvalues descriptors (QSAR-ME Profiler 2025).
QsarMECarbonTypes	Carbon types descriptors (QSAR-ME Profiler 2025).
QsarMEChiChain	Chi chain descriptors (QSAR-ME Profiler 2025).
QsarMEChiPath	Chi path descriptors (QSAR-ME Profiler 2025).
QsarMEChiPathCluster	Chi path cluster descriptors (QSAR-ME Profiler 2025).
QsarMEConstitutional	Constitutional descriptors (QSAR-ME Profiler 2025).
QsarMEDetourMatrix	Detour matrix descriptors (QSAR-ME Profiler 2025).
QsarMEElectrTopolStateIndex	Electrotopological state index descriptors (QSAR-ME Profiler 2025).
QsarMEExtendedTopochemIndex	Extended topochemical index descriptors (QSAR-ME Profiler 2025).
QsarMEFingerprintKlekotaRoth	Klekota and Roth fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintKlekotaRothCount	Klekota and Roth count fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintPubchem	Pubchem fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintSubstructure	Substructure fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintSubstructureCount	Substructure count fingerprints (QSAR-ME Profiler 2025).
QsarMEFMF	FMF descriptor (QSAR-ME Profiler 2025).
QsarMEFragmentComplexity	Fragment complexity descriptor (QSAR-ME Profiler 2025).
QsarMEHBondAcceptorsCount	Hydrogen bond acceptors count descriptors (QSAR-ME Profiler 2025).
QsarMEHBondDonorsCount	Hydrogen bond donors count descriptors (QSAR-ME Profiler 2025).
QsarMEHybridizationRatio	Hybridization ratio descriptor (QSAR-ME Profiler 2025).
QsarMEInformationContent	Information content descriptors (QSAR-ME Profiler 2025).
QsarMEKappaShapeIndex	Kappa shape index descriptors (QSAR-ME Profiler 2025).
QsarMELargestChain	Largest chain descriptor (QSAR-ME Profiler 2025).
QsarMELargestPiSystem	Largest Pi system descriptor (QSAR-ME Profiler 2025).
QsarMELongestAliphaticChain	Longest aliphatic chain descriptor (QSAR-ME Profiler 2025).
QsarMEMannholdLogp	Mannhold LogP descriptor (QSAR-ME Profiler 2025).
QsarMEMlfer	Molecular linear free energy relation descriptors (QSAR-ME Profiler 2025).
QsarMEMolecularDistanceEdge	Molecular distance edge descriptors (QSAR-ME Profiler 2025).
QsarMEPathCount	Path count descriptors (QSAR-ME Profiler 2025).
QsarMERingCount	Ring count descriptors (QSAR-ME Profiler 2025).
QsarMERotatableBondsCount	Rotatable bonds count descriptors (QSAR-ME Profiler 2025).
QsarMERuleOfFive	Rule of five descriptor (QSAR-ME Profiler 2025).
QsarMETopological	Topological descriptors (QSAR-ME Profiler 2025).
QsarMETopologicalCharge	Topological charge descriptors (QSAR-ME Profiler 2025).
QsarMETopologicalDistance	Topological distance matrix descriptor (QSAR-ME Profiler 2025).
QsarMETopologicalPolarSurfaceArea	Topological polar surface area descriptor (QSAR-ME Profiler 2025).
QsarMEVertexAdjacencyMatrix	Vertex adjacency matrix descriptor (QSAR-ME Profiler 2025).
QsarMEWalkCount	Walk count descriptors (QSAR-ME Profiler 2025).
QsarMEWeight	Weight descriptors (QSAR-ME Profiler 2025).
QsarMEWeightedPath	Weighted path descriptors (QSAR-ME Profiler 2025).
QsarMEWienerNumbers	Wiener number descriptors (QSAR-ME Profiler 2025).
QsarWBAcgc	Acidic groups count descriptors (QSAR-WB Descriptors).
QsarWBAdjacencyMatrix	Adjacency distance matrix descriptors (QSAR-WB Descriptors).
QsarWBAlogp	ALogP descriptors (QSAR-WB Descriptors).
QsarWBApol	Atomic polarizabilities descriptor (QSAR-WB Descriptors).
QsarWBAromAtomCount	Aromatic atoms count descriptors (QSAR-WB Descriptors).
QsarWBAromBondCount	Aromatic bonds count descriptors (QSAR-WB Descriptors).
QsarWBAtomCount	Atom count descriptors (QSAR-WB Descriptors).
QsarWBAutocorrelation	Autocorrelation descriptors (QSAR-WB Descriptors).
QsarWBBaryszMatrix	Barysz matrix descriptors (QSAR-WB Descriptors).
QsarWBBasicGroupCount	Basic groups count descriptor (QSAR-WB Descriptors).
QsarWBBcut	BCUT descriptors (QSAR-WB Descriptors).
QsarWBBondCount	Bond count descriptors (QSAR-WB Descriptors).
QsarWBBpol	Bonded atoms polarizabilities descriptor (QSAR-WB Descriptors).
QsarWBBurdenModifiedEigenvalues	Burden modified eigenvalues descriptors (QSAR-WB Descriptors).
QsarWBCarbonTypes	Carbon types descriptors (QSAR-WB Descriptors).
QsarWBChiChain	Chi chain descriptors (QSAR-WB Descriptors).
QsarWBChiCluster	Chi cluster descriptors (QSAR-WB Descriptors).
QsarWBChiPath	Chi path descriptors (QSAR-WB Descriptors).
QsarWBChiPathCluster	Chi path cluster descriptors (QSAR-WB Descriptors).
QsarWBConstitutional	Constitutional descriptors (QSAR-WB Descriptors).
QsarWBCrippen	Crippen LogP descriptors (QSAR-WB Descriptors).
QsarWBDetourMatrix	Detour matrix descriptors (QSAR-WB Descriptors).
QsarWBEccentricConnectIndex	Eccentric connectivity index descriptor (QSAR-WB Descriptors).
QsarWBElectrTopolStateIndex	Electrotopological state index descriptors (QSAR-WB Descriptors).
QsarWBExtendedTopochemIndex	Extended topochemical index descriptors (QSAR-WB Descriptors).
QsarWBFingerprintEstate	E-State fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintEstateCount	Kier and Hall fragment count fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintKlekotaRoth	Klekota and Roth fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintKlekotaRothCount	Klekota and Roth count fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintPubchem	Pubchem fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintSubstructure	Substructure fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintSubstructureCount	Substructure count fingerprints (QSAR-WB Descriptors).
QsarWBFMF	FMF descriptor (QSAR-WB Descriptors).
QsarWBFractionalCsp3	Fractional CSP3 descriptor (QSAR-WB Descriptors).
QsarWBFractionalPsa	Fractional PSA descriptor (QSAR-WB Descriptors).
QsarWBFragmentComplexity	Fragment complexity descriptor (QSAR-WB Descriptors).
QsarWBHBondAcceptorsCount	Hydrogen bond acceptors count descriptors (QSAR-WB Descriptors).
QsarWBHBondDonorsCount	Hydrogen bond donors count descriptors (QSAR-WB Descriptors).
QsarWBHybridizationRatio	Hybridization ratio descriptor (QSAR-WB Descriptors).
QsarWBInformationContent	Information content descriptors (QSAR-WB Descriptors).
QsarWBJplogp	JPLogP descriptor (QSAR-WB Descriptors).
QsarWBKappaShapeIndex	Kappa shape index descriptors (QSAR-WB Descriptors).
QsarWBLargestChain	Largest chain descriptor (QSAR-WB Descriptors).
QsarWBLargestPiSystem	Largest Pi system descriptor (QSAR-WB Descriptors).
QsarWBLongestAliphaticChain	Longest aliphatic chain descriptor (QSAR-WB Descriptors).
QsarWBMannholdLogp	Mannhold LogP descriptor (QSAR-WB Descriptors).
QsarWBMlfer	Molecular linear free energy relation descriptors (QSAR-WB Descriptors).
QsarWBMolecularDistanceEdge	Molecular distance edge descriptors (QSAR-WB Descriptors).
QsarWBPathCount	Path count descriptors (QSAR-WB Descriptors).
QsarWBPetitjeanNumber	Petitjean number descriptor (QSAR-WB Descriptors).
QsarWBRingCount	Ring count descriptors (QSAR-WB Descriptors).
QsarWBRotatableBondsCount	Rotatable bonds count descriptors (QSAR-WB Descriptors).
QsarWBRuleOfFive	Rule of five descriptor (QSAR-WB Descriptors).
QsarWBSpiroAtomCount	Spiro atom count descriptor (QSAR-WB Descriptors).
QsarWBTopological	Topological descriptors (QSAR-WB Descriptors).
QsarWBTopologicalCharge	Topological charge descriptors (QSAR-WB Descriptors).
QsarWBTopologicalDistance	Topological distance matrix descriptor (QSAR-WB Descriptors).
QsarWBTopologicalPolarSurfaceArea	Topological polar surface area descriptor (QSAR-WB Descriptors).
QsarWBVanDerWaalsVolume	Van der Waals volume descriptor (QSAR-WB Descriptors).
QsarWBVertexAdjacencyMatrix	Vertex adjacency matrix descriptor (QSAR-WB Descriptors).
QsarWBWalkCount	Walk count descriptors (QSAR-WB Descriptors).
QsarWBWeight	Weight descriptors (QSAR-WB Descriptors).
QsarWBWeightedPath	Weighted path descriptors (QSAR-WB Descriptors).
QsarWBWienerNumbers	Wiener number descriptors (QSAR-WB Descriptors).
QsarWBXlogp	XLogP descriptor (QSAR-WB Descriptors).
QsarWBZagrebIndex	Zagreb index descriptor (QSAR-WB Descriptors).
UtilsCalc	Calculation utilities.
UtilsConv	Conversion utilities.