RDKit
Open-source cheminformatics and machine learning.
MolSurf.h File Reference

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

#include <vector>

Go to the source code of this file.

Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


namespace  RDKit::Descriptors

Functions

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
double RDKit::Descriptors::calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
 calculates Labute's Approximate Surface Area (ASA from MOE)
double RDKit::Descriptors::getTPSAAtomContribs (const ROMol &mol, std::vector< double > &Vi, bool force=false)
 calculates atomic contributions to the TPSA value
double RDKit::Descriptors::calcTPSA (const ROMol &mol, bool force=false)
 calculates the TPSA value for a molecule
std::vector< double > RDKit::Descriptors::calcSlogP_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)
std::vector< double > RDKit::Descriptors::calcSMR_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)
std::vector< double > RDKit::Descriptors::calcPEOE_VSA (const ROMol &mol, std::vector< double > *bins=0, bool force=false)

Variables

const std::string RDKit::Descriptors::labuteASAVersion = "1.0.2"
const std::string RDKit::Descriptors::tpsaVersion = "1.1.0"

Detailed Description

Use MolDescriptors.h in client code.

Definition in file MolSurf.h.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines