Lipinski.h File Reference

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

#include <RDGeneral/export.h>
#include "RegisterDescriptor.h"

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	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)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcLipinskiHBD (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol, NumRotatableBondsOptions useStrictDefinition=Default)
	calculates the number of rotatable bonds
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
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumHBA (const ROMol &mol)
	calculates the number of H-bond acceptors
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumHeteroatoms (const ROMol &mol)
	calculates the number of heteroatoms
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAmideBonds (const ROMol &mol)
	calculates the number of amide bonds
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcFractionCSP3 (const ROMol &mol)
	calculates the fraction of carbons that are SP3 hybridized
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumRings (const ROMol &mol)
	calculates the number of SSSR rings
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAromaticRings (const ROMol &mol)
	calculates the number of aromatic SSSR rings
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAliphaticRings (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumSaturatedRings (const ROMol &mol)
	calculates the number of saturated SSSR rings
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumHeterocycles (const ROMol &mol)
	calculates the number of SSSR heterocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAromaticHeterocycles (const ROMol &mol)
	calculates the number of aromatic SSSR heterocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAromaticCarbocycles (const ROMol &mol)
	calculates the number of aromatic SSSR carbocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumSaturatedHeterocycles (const ROMol &mol)
	calculates the number of saturated SSSR heterocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumSaturatedCarbocycles (const ROMol &mol)
	calculates the number of saturated SSSR carbocycles
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAliphaticHeterocycles (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumAliphaticCarbocycles (const ROMol &mol)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumSpiroAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=nullptr)
RDKIT_DESCRIPTORS_EXPORT unsigned int	RDKit::Descriptors::calcNumBridgeheadAtoms (const ROMol &mol, std::vector< unsigned int > *atoms=nullptr)
RDKIT_DESCRIPTORS_EXPORT unsigned	RDKit::Descriptors::numAtomStereoCenters (const ROMol &mol)
	calculates the total number of atom stereo centers
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.

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

Detailed Description

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

Definition in file Lipinski.h.