Open-source cheminformatics and machine learning.
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.


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


 Std stuff.


void RDKit::Descriptors::getCrippenAtomContribs (const ROMol &mol, std::vector< double > &logpContribs, std::vector< double > &mrContribs, bool force=false, std::vector< unsigned int > *atomTypes=0, std::vector< std::string > *atomTypeLabels=0)
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 More...
double RDKit::Descriptors::calcClogP (const ROMol &mol)
 calculate the default Wildman-Crippen LogP for a molecule More...
double RDKit::Descriptors::calcMR (const ROMol &mol)
 calculate the default Wildman-Crippen MR Estimate for a molecule More...


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.