MolSurf.h File Reference

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

#include <RDGeneral/export.h>
#include <vector>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::Descriptors

Functions
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::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
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
	calculates Labute's Approximate Surface Area (ASA from MOE)
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::getTPSAAtomContribs (const ROMol &mol, std::vector< double > &Vi, bool force=false, bool includeSandP=false)
	calculates atomic contributions to the TPSA value
RDKIT_DESCRIPTORS_EXPORT double	RDKit::Descriptors::calcTPSA (const ROMol &mol, bool force=false, bool includeSandP=false)
	calculates the TPSA value for a molecule
RDKIT_DESCRIPTORS_EXPORT std::vector< double >	RDKit::Descriptors::calcSlogP_VSA (const ROMol &mol, std::vector< double > *bins=nullptr, bool force=false)
RDKIT_DESCRIPTORS_EXPORT std::vector< double >	RDKit::Descriptors::calcSMR_VSA (const ROMol &mol, std::vector< double > *bins=nullptr, bool force=false)
RDKIT_DESCRIPTORS_EXPORT std::vector< double >	RDKit::Descriptors::calcPEOE_VSA (const ROMol &mol, std::vector< double > *bins=nullptr, bool force=false)
RDKIT_DESCRIPTORS_EXPORT std::vector< double >	RDKit::Descriptors::calcCustomProp_VSA (const ROMol &mol, const std::string &customPropName, const std::vector< double > &bins, bool force=false)

Variables
const std::string	RDKit::Descriptors::labuteASAVersion = "1.0.2"
const std::string	RDKit::Descriptors::tpsaVersion = "2.0.0"

Detailed Description

Use MolDescriptors.h in client code.

Definition in file MolSurf.h.