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RDKit
Open-source cheminformatics and machine learning.
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17 #ifndef __RD_CRIPPEN_H__
18 #define __RD_CRIPPEN_H__
22 #include <boost/smart_ptr.hpp>
26 namespace Descriptors {
51 const ROMol &mol, std::vector<double> &logpContribs,
52 std::vector<double> &mrContribs,
bool force =
false,
53 std::vector<unsigned int> *atomTypes = 0,
54 std::vector<std::string> *atomTypeLabels = 0);
73 double &logp,
double &mr,
74 bool includeHs =
true,
126 ParamsVect::const_iterator
begin()
const {
return d_params.begin(); };
127 ParamsVect::const_iterator
end()
const {
return d_params.end(); };
RDKIT_DESCRIPTORS_EXPORT void 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)
a class used to store Crippen parameters
singleton class for retrieving Crippen parameters
RDKIT_DESCRIPTORS_EXPORT double calcMR(const ROMol &mol)
calculate the default Wildman-Crippen MR Estimate for a molecule
#define RDKIT_DESCRIPTORS_EXPORT
boost::shared_ptr< const ROMol > dp_pattern
std::vector< CrippenParams > ParamsVect
ParamsVect::const_iterator begin() const
const std::string CrippenClogPVersion
const std::string CrippenMRVersion
ParamsVect::const_iterator end() const
const std::string crippenVersion
RDKIT_DESCRIPTORS_EXPORT double calcClogP(const ROMol &mol)
calculate the default Wildman-Crippen LogP for a molecule
RDKIT_DESCRIPTORS_EXPORT void calcCrippenDescriptors(const ROMol &mol, double &logp, double &mr, bool includeHs=true, bool force=false)
generate Wildman-Crippen LogP and MR estimates for a molecule