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RDKit
Open-source cheminformatics and machine learning.
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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" |
Use MolDescriptors.h in client code.
Definition in file MolSurf.h.