Lipinski.h File Reference

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

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Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	RDKit::Descriptors
Functions
unsigned int	RDKit::Descriptors::calcLipinskiHBA (const ROMol &mol)
	calculates the standard Lipinski HBA definition
unsigned int	RDKit::Descriptors::calcLipinskiHBD (const ROMol &mol)
	calculates the standard Lipinski HBA definition
unsigned int	RDKit::Descriptors::calcNumRotatableBonds (const ROMol &mol)
unsigned int	RDKit::Descriptors::calcNumHBD (const ROMol &mol)
unsigned int	RDKit::Descriptors::calcNumHBA (const ROMol &mol)
unsigned int	RDKit::Descriptors::calcNumHeteroatoms (const ROMol &mol)
unsigned int	RDKit::Descriptors::calcNumAmideBonds (const ROMol &mol)
unsigned int	RDKit::Descriptors::calcNumRings (const ROMol &mol)
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::NumRingsVersion

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Detailed Description

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

Definition in file Lipinski.h.