 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
17 #ifndef __RD_MOLSURF_H__
18 #define __RD_MOLSURF_H__
24 namespace Descriptors {
44 std::vector<double> &Vi,
46 bool includeHs =
true,
62 bool includeHs =
true,
85 std::vector<double> &Vi,
87 bool includeSandP =
false);
105 bool includeSandP =
false);
108 const ROMol &mol, std::vector<double> *bins = 0,
bool force =
false);
110 const ROMol &mol, std::vector<double> *bins = 0,
bool force =
false);
112 const ROMol &mol, std::vector<double> *bins = 0,
bool force =
false);
114 const ROMol &mol,
const std::string &customPropName,
115 const std::vector<double> &bins,
bool force =
false);
RDKIT_DESCRIPTORS_EXPORT double calcTPSA(const ROMol &mol, bool force=false, bool includeSandP=false)
calculates the TPSA value for a molecule
RDKIT_DESCRIPTORS_EXPORT double getLabuteAtomContribs(const ROMol &mol, std::vector< double > &Vi, double &hContrib, bool includeHs=true, bool force=false)
calculates atomic contributions to Labute's Approximate Surface Area
#define RDKIT_DESCRIPTORS_EXPORT
RDKIT_DESCRIPTORS_EXPORT double calcLabuteASA(const ROMol &mol, bool includeHs=true, bool force=false)
calculates Labute's Approximate Surface Area (ASA from MOE)
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcCustomProp_VSA(const ROMol &mol, const std::string &customPropName, const std::vector< double > &bins, bool force=false)
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcPEOE_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
const std::string labuteASAVersion
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcSMR_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
RDKIT_DESCRIPTORS_EXPORT std::vector< double > calcSlogP_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
RDKIT_DESCRIPTORS_EXPORT double getTPSAAtomContribs(const ROMol &mol, std::vector< double > &Vi, bool force=false, bool includeSandP=false)
calculates atomic contributions to the TPSA value
const std::string tpsaVersion