RDKit
Open-source cheminformatics and machine learning.
Lipinski.h File Reference

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

unsigned int RDKit::Descriptors::calcLipinskiHBA (const ROMol &mol)
 calculates the standard Lipinski HBA definition (number of Ns and Os) More...
 
unsigned int RDKit::Descriptors::calcLipinskiHBD (const ROMol &mol)
 calculates the standard Lipinski HBA definition (number of N-H and O-H More...
 
unsigned int RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
 calculates the number of rotatable bonds More...
 
unsigned int RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, bool strict)
 
unsigned int RDKit::Descriptors::calcNumHBD (const ROMol &mol)
 calculates the number of H-bond donors More...
 
unsigned int RDKit::Descriptors::calcNumHBA (const ROMol &mol)
 calculates the number of H-bond acceptors More...
 
unsigned int RDKit::Descriptors::calcNumHeteroatoms (const ROMol &mol)
 calculates the number of heteroatoms More...
 
unsigned int RDKit::Descriptors::calcNumAmideBonds (const ROMol &mol)
 calculates the number of amide bonds More...
 
double RDKit::Descriptors::calcFractionCSP3 (const ROMol &mol)
 calculates the fraction of carbons that are SP3 hybridized More...
 
unsigned int RDKit::Descriptors::calcNumRings (const ROMol &mol)
 calculates the number of SSSR rings More...
 
unsigned int RDKit::Descriptors::calcNumAromaticRings (const ROMol &mol)
 calculates the number of aromatic SSSR rings More...
 
unsigned int RDKit::Descriptors::calcNumAliphaticRings (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
unsigned int RDKit::Descriptors::calcNumSaturatedRings (const ROMol &mol)
 calculates the number of saturated SSSR rings More...
 
unsigned int RDKit::Descriptors::calcNumHeterocycles (const ROMol &mol)
 calculates the number of SSSR heterocycles More...
 
unsigned int RDKit::Descriptors::calcNumAromaticHeterocycles (const ROMol &mol)
 calculates the number of aromatic SSSR heterocycles More...
 
unsigned int RDKit::Descriptors::calcNumAromaticCarbocycles (const ROMol &mol)
 calculates the number of aromatic SSSR carbocycles More...
 
unsigned int RDKit::Descriptors::calcNumSaturatedHeterocycles (const ROMol &mol)
 calculates the number of saturated SSSR heterocycles More...
 
unsigned int RDKit::Descriptors::calcNumSaturatedCarbocycles (const ROMol &mol)
 calculates the number of saturated SSSR carbocycles More...
 
unsigned int RDKit::Descriptors::calcNumAliphaticHeterocycles (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
unsigned int RDKit::Descriptors::calcNumAliphaticCarbocycles (const ROMol &mol)
 calculates the number of aliphatic (at least one non-aromatic bond) SSSR More...
 
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...
 
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...
 
unsigned RDKit::Descriptors::numAtomStereoCenters (const ROMol &mol)
 calculates the total number of atom stereo centers More...
 
unsigned RDKit::Descriptors::numUnspecifiedAtomStereoCenters (const ROMol &mol)
 
void RDKit::Descriptors::registerDescriptors ()
 Helper function to register the descriptors with the descriptor service. More...
 

Variables

const std::string RDKit::Descriptors::lipinskiHBAVersion = "1.0.0"
 
const std::string RDKit::Descriptors::lipinskiHBDVersion = "2.0.0"
 
const std::string RDKit::Descriptors::NumRotatableBondsVersion
 
const std::string RDKit::Descriptors::NumHBDVersion
 
const std::string RDKit::Descriptors::NumHBAVersion
 
const std::string RDKit::Descriptors::NumHeteroatomsVersion
 
const std::string RDKit::Descriptors::NumAmideBondsVersion
 
const std::string RDKit::Descriptors::FractionCSP3Version
 
const std::string RDKit::Descriptors::NumRingsVersion
 
const std::string RDKit::Descriptors::NumAromaticRingsVersion
 
const std::string RDKit::Descriptors::NumAliphaticRingsVersion
 
const std::string RDKit::Descriptors::NumSaturatedRingsVersion
 
const std::string RDKit::Descriptors::NumHeterocyclesVersion
 
const std::string RDKit::Descriptors::NumAromaticHeterocyclesVersion
 
const std::string RDKit::Descriptors::NumAromaticCarbocyclesVersion
 
const std::string RDKit::Descriptors::NumSaturatedHeterocyclesVersion
 
const std::string RDKit::Descriptors::NumSaturatedCarbocyclesVersion
 
const std::string RDKit::Descriptors::NumAliphaticHeterocyclesVersion
 
const std::string RDKit::Descriptors::NumAliphaticCarbocyclesVersion
 
const std::string RDKit::Descriptors::NumSpiroAtomsVersion
 
const std::string RDKit::Descriptors::NumBridgeheadAtomsVersion
 
const std::string RDKit::Descriptors::NumAtomStereoCentersVersion
 
const std::string RDKit::Descriptors::NumUnspecifiedAtomStereoCentersVersion
 calculates the number of unspecified stereo atom stereo centers More...
 

Detailed Description

Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code.

Definition in file Lipinski.h.