17 #ifndef __RD_LIPINSKI_H__ 18 #define __RD_LIPINSKI_H__ 23 namespace Descriptors {
133 std::vector<unsigned int> *atoms = NULL);
139 std::vector<unsigned int> *atoms = NULL);
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 std::string NumAtomStereoCentersVersion
const std::string NumAliphaticCarbocyclesVersion
const std::string NumRotatableBondsVersion
unsigned int calcNumAromaticHeterocycles(const ROMol &mol)
calculates the number of aromatic SSSR heterocycles
const std::string NumAliphaticHeterocyclesVersion
const std::string NumSaturatedHeterocyclesVersion
void registerDescriptors()
Helper function to register the descriptors with the descriptor service.
const std::string NumUnspecifiedAtomStereoCentersVersion
calculates the number of unspecified stereo atom stereo centers
const std::string NumAliphaticRingsVersion
unsigned int calcNumSaturatedHeterocycles(const ROMol &mol)
calculates the number of saturated SSSR heterocycles
unsigned int calcNumHBD(const ROMol &mol)
calculates the number of H-bond donors
unsigned int calcNumSaturatedRings(const ROMol &mol)
calculates the number of saturated SSSR rings
const std::string FractionCSP3Version
const std::string NumAmideBondsVersion
const std::string NumAromaticRingsVersion
unsigned int calcNumAliphaticRings(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
unsigned numUnspecifiedAtomStereoCenters(const ROMol &mol)
unsigned int calcNumBridgeheadAtoms(const ROMol &mol, std::vector< unsigned int > *atoms=NULL)
calculates the number of bridgehead atoms (atoms shared between rings that
ROMol is a molecule class that is intended to have a fixed topology.
const std::string NumHeterocyclesVersion
unsigned int calcNumAromaticRings(const ROMol &mol)
calculates the number of aromatic SSSR rings
unsigned int calcLipinskiHBA(const ROMol &mol)
calculates the standard Lipinski HBA definition (number of Ns and Os)
unsigned int calcNumAliphaticCarbocycles(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
unsigned int calcNumHeterocycles(const ROMol &mol)
calculates the number of SSSR heterocycles
const std::string NumRingsVersion
unsigned int calcNumAmideBonds(const ROMol &mol)
calculates the number of amide bonds
const std::string NumSpiroAtomsVersion
unsigned int calcNumRings(const ROMol &mol)
calculates the number of SSSR rings
unsigned int calcLipinskiHBD(const ROMol &mol)
calculates the standard Lipinski HBA definition (number of N-H and O-H
const std::string NumSaturatedRingsVersion
unsigned int calcNumHBA(const ROMol &mol)
calculates the number of H-bond acceptors
const std::string NumHBAVersion
unsigned numAtomStereoCenters(const ROMol &mol)
calculates the total number of atom stereo centers
double calcFractionCSP3(const ROMol &mol)
calculates the fraction of carbons that are SP3 hybridized
const std::string NumAromaticHeterocyclesVersion
const std::string lipinskiHBDVersion
unsigned int calcNumSaturatedCarbocycles(const ROMol &mol)
calculates the number of saturated SSSR carbocycles
unsigned int calcNumAliphaticHeterocycles(const ROMol &mol)
calculates the number of aliphatic (at least one non-aromatic bond) SSSR
const std::string NumBridgeheadAtomsVersion
unsigned int calcNumHeteroatoms(const ROMol &mol)
calculates the number of heteroatoms
const std::string lipinskiHBAVersion
const std::string NumSaturatedCarbocyclesVersion
unsigned int calcNumRotatableBonds(const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
calculates the number of rotatable bonds
const std::string NumHBDVersion
unsigned int calcNumAromaticCarbocycles(const ROMol &mol)
calculates the number of aromatic SSSR carbocycles
const std::string NumHeteroatomsVersion
const std::string NumAromaticCarbocyclesVersion