 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
18 #ifndef __RD_LIPINSKI_H__
19 #define __RD_LIPINSKI_H__
24 namespace Descriptors {
146 const ROMol &mol, std::vector<unsigned int> *atoms = NULL);
152 const ROMol &mol, std::vector<unsigned int> *atoms = NULL);
RDKIT_DESCRIPTORS_EXPORT unsigned int calcLipinskiHBD(const ROMol &mol)
calculates the standard Lipinski HBA definition (number of N-H and O-H
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticCarbocyclesVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumBridgeheadAtoms(const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
calculates the number of bridgehead atoms (atoms shared between rings that
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticHeterocyclesVersion
RDKIT_DESCRIPTORS_EXPORT unsigned numAtomStereoCenters(const ROMol &mol)
calculates the total number of atom stereo centers
const RDKIT_DESCRIPTORS_EXPORT std::string NumHeteroatomsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSpiroAtoms(const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
calculates the number of spiro atoms (atoms shared between rings that share
const RDKIT_DESCRIPTORS_EXPORT std::string NumHBAVersion
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedCarbocyclesVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHBA(const ROMol &mol)
calculates the number of H-bond acceptors
#define RDKIT_DESCRIPTORS_EXPORT
const RDKIT_DESCRIPTORS_EXPORT std::string NumBridgeheadAtomsVersion
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedRingsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticRings(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
const RDKIT_DESCRIPTORS_EXPORT std::string NumAliphaticRingsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAmideBonds(const ROMol &mol)
calculates the number of amide bonds
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeteroatoms(const ROMol &mol)
calculates the number of heteroatoms
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticCarbocyclesVersion
RDKIT_DESCRIPTORS_EXPORT unsigned numUnspecifiedAtomStereoCenters(const ROMol &mol)
const RDKIT_DESCRIPTORS_EXPORT std::string NumHBDVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcLipinskiHBA(const ROMol &mol)
calculates the standard Lipinski HBA definition (number of Ns and Os)
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticCarbocycles(const ROMol &mol)
calculates the number of aromatic SSSR carbocycles
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticRingsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticRings(const ROMol &mol)
calculates the number of aromatic SSSR rings
const RDKIT_DESCRIPTORS_EXPORT std::string NumRotatableBondsVersion
const RDKIT_DESCRIPTORS_EXPORT std::string NumUnspecifiedAtomStereoCentersVersion
calculates the number of unspecified stereo atom stereo centers
RDKIT_DESCRIPTORS_EXPORT void registerDescriptors()
Helper function to register the descriptors with the descriptor service.
const RDKIT_DESCRIPTORS_EXPORT std::string NumAtomStereoCentersVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumRotatableBonds(const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
calculates the number of rotatable bonds
const RDKIT_DESCRIPTORS_EXPORT std::string NumRingsVersion
RDKIT_DESCRIPTORS_EXPORT double calcFractionCSP3(const ROMol &mol)
calculates the fraction of carbons that are SP3 hybridized
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticHeterocycles(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHBD(const ROMol &mol)
calculates the number of H-bond donors
const RDKIT_DESCRIPTORS_EXPORT std::string NumAmideBondsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedCarbocycles(const ROMol &mol)
calculates the number of saturated SSSR carbocycles
const RDKIT_DESCRIPTORS_EXPORT std::string NumSaturatedHeterocyclesVersion
const RDKIT_DESCRIPTORS_EXPORT std::string NumAromaticHeterocyclesVersion
const RDKIT_DESCRIPTORS_EXPORT std::string NumSpiroAtomsVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedRings(const ROMol &mol)
calculates the number of saturated SSSR rings
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAliphaticCarbocycles(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
const std::string lipinskiHBAVersion
const RDKIT_DESCRIPTORS_EXPORT std::string FractionCSP3Version
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumRings(const ROMol &mol)
calculates the number of SSSR rings
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumAromaticHeterocycles(const ROMol &mol)
calculates the number of aromatic SSSR heterocycles
const RDKIT_DESCRIPTORS_EXPORT std::string NumHeterocyclesVersion
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumHeterocycles(const ROMol &mol)
calculates the number of SSSR heterocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int calcNumSaturatedHeterocycles(const ROMol &mol)
calculates the number of saturated SSSR heterocycles
const std::string lipinskiHBDVersion