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

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

#include <vector>

Go to the source code of this file.

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 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 More...
 
double RDKit::Descriptors::calcLabuteASA (const ROMol &mol, bool includeHs=true, bool force=false)
 calculates Labute's Approximate Surface Area (ASA from MOE) More...
 
double RDKit::Descriptors::getTPSAAtomContribs (const ROMol &mol, std::vector< double > &Vi, bool force=false)
 calculates atomic contributions to the TPSA value More...
 
double RDKit::Descriptors::calcTPSA (const ROMol &mol, bool force=false)
 calculates the TPSA value for a molecule More...
 
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.