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RDKit
Open-source cheminformatics and machine learning.
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Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code. More...
Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::Descriptors | |
Enumerations | |
enum | RDKit::Descriptors::NumRotatableBondsOptions { RDKit::Descriptors::Default = -1, RDKit::Descriptors::NonStrict = 0, RDKit::Descriptors::Strict = 1, RDKit::Descriptors::StrictLinkages = 2 } |
Functions | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcLipinskiHBA (const ROMol &mol) |
calculates the standard Lipinski HBA definition (number of Ns and Os) More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcLipinskiHBD (const ROMol &mol) |
calculates the standard Lipinski HBA definition (number of N-H and O-H More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default) |
calculates the number of rotatable bonds More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, bool strict) |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumHBD (const ROMol &mol) |
calculates the number of H-bond donors More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumHBA (const ROMol &mol) |
calculates the number of H-bond acceptors More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumHeteroatoms (const ROMol &mol) |
calculates the number of heteroatoms More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAmideBonds (const ROMol &mol) |
calculates the number of amide bonds More... | |
RDKIT_DESCRIPTORS_EXPORT double | RDKit::Descriptors::calcFractionCSP3 (const ROMol &mol) |
calculates the fraction of carbons that are SP3 hybridized More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumRings (const ROMol &mol) |
calculates the number of SSSR rings More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAromaticRings (const ROMol &mol) |
calculates the number of aromatic SSSR rings More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAliphaticRings (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumSaturatedRings (const ROMol &mol) |
calculates the number of saturated SSSR rings More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumHeterocycles (const ROMol &mol) |
calculates the number of SSSR heterocycles More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAromaticHeterocycles (const ROMol &mol) |
calculates the number of aromatic SSSR heterocycles More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAromaticCarbocycles (const ROMol &mol) |
calculates the number of aromatic SSSR carbocycles More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumSaturatedHeterocycles (const ROMol &mol) |
calculates the number of saturated SSSR heterocycles More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumSaturatedCarbocycles (const ROMol &mol) |
calculates the number of saturated SSSR carbocycles More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAliphaticHeterocycles (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumAliphaticCarbocycles (const ROMol &mol) |
calculates the number of aliphatic (at least one non-aromatic bond) SSSR More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumSpiroAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL) |
calculates the number of spiro atoms (atoms shared between rings that share More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned int | RDKit::Descriptors::calcNumBridgeheadAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=NULL) |
calculates the number of bridgehead atoms (atoms shared between rings that More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned | RDKit::Descriptors::numAtomStereoCenters (const ROMol &mol) |
calculates the total number of atom stereo centers More... | |
RDKIT_DESCRIPTORS_EXPORT unsigned | RDKit::Descriptors::numUnspecifiedAtomStereoCenters (const ROMol &mol) |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::registerDescriptors () |
Helper function to register the descriptors with the descriptor service. More... | |
Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.
Definition in file Lipinski.h.