Crippen.h File Reference

Use MolDescriptors.h in client code. More...

#include <RDGeneral/export.h>
#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>

Go to the source code of this file.

Classes
class	RDKit::Descriptors::CrippenParams
	a class used to store Crippen parameters More...
class	RDKit::Descriptors::CrippenParamCollection
	singleton class for retrieving Crippen parameters More...

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::Descriptors

Functions
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false, std::vector< unsigned int > *atomTypes=nullptr, std::vector< std::string > *atomTypeLabels=nullptr)
RDKIT_DESCRIPTORS_EXPORT void	RDKit::Descriptors::calcCrippenDescriptors (const ROMol &mol, double &logp, double &mr, bool includeHs=true, bool force=false)
	generate Wildman-Crippen LogP and MR estimates for a molecule
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcClogP (const ROMol &mol)
	calculate the default Wildman-Crippen LogP for a molecule
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcMR (const ROMol &mol)
	calculate the default Wildman-Crippen MR Estimate for a molecule

Variables
const std::string	RDKit::Descriptors::crippenVersion = "1.2.0"
const std::string	RDKit::Descriptors::CrippenClogPVersion = crippenVersion
const std::string	RDKit::Descriptors::CrippenMRVersion = crippenVersion

Detailed Description

Use MolDescriptors.h in client code.

Definition in file Crippen.h.