16 #ifndef __RD_MOLSURF_H__ 17 #define __RD_MOLSURF_H__ 23 namespace Descriptors {
43 std::vector<double> &Vi,
80 std::vector<double> &Vi,
100 std::vector<double>
calcSMR_VSA(
const ROMol &mol,std::vector<double> *bins=0,
double getTPSAAtomContribs(const ROMol &mol, std::vector< double > &Vi, bool force=false)
calculates atomic contributions to the TPSA value
std::vector< double > calcPEOE_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
ROMol is a molecule class that is intended to have a fixed topology.
double calcTPSA(const ROMol &mol, bool force=false)
calculates the TPSA value for a molecule
std::vector< double > calcSMR_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
const std::string labuteASAVersion
Includes a bunch of functionality for handling Atom and Bond queries.
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
std::vector< double > calcSlogP_VSA(const ROMol &mol, std::vector< double > *bins=0, bool force=false)
double calcLabuteASA(const ROMol &mol, bool includeHs=true, bool force=false)
calculates Labute's Approximate Surface Area (ASA from MOE)
const std::string tpsaVersion