Crippen.h File Reference

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

#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDKit::Descriptors
Classes
class	RDKit::Descriptors::CrippenParams
	a class used to store Crippen parameters More...
class	RDKit::Descriptors::CrippenParamCollection
	singleton class for retrieving Crippen parameters More...
Functions
void	RDKit::Descriptors::getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false)
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
Variables
const std::string	RDKit::Descriptors::crippenVersion = "1.1.0"

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Detailed Description

Use MolDescriptors.h in client code.

Definition in file Crippen.h.