std::vector<double> calcPEOE_VSA(const ROMol &mol, std::vector<double> *bins,
bool force) {
std::vector<double> lbins;
if (!bins) {
double blist[13] = {-.3, -.25, -.20, -.15, -.10, -.05, 0,
.05, .10, .15, .20, .25, .30};
lbins.resize(13);
std::copy(blist, blist + 13, lbins.begin());
} else {
lbins.resize(bins->size());
std::copy(bins->begin(), bins->end(), lbins.begin());
}
std::vector<double> res(lbins.size() + 1, 0);
std::vector<double> vsaContribs(mol.getNumAtoms());
double tmp;
getLabuteAtomContribs(mol, vsaContribs, tmp, true, force);
std::vector<double> chgs(mol.getNumAtoms(), 0.0);
computeGasteigerCharges(mol, chgs);
assignContribsToBins(vsaContribs, chgs, lbins, res);
return res;
}
void computeGasteigerCharges(const ROMol &mol,int nIter, bool throwOnParamFailure) {
std::vector<double> chgs(mol.getNumAtoms());
computeGasteigerCharges(mol,chgs,nIter,throwOnParamFailure);
}
void computeGasteigerCharges(const ROMol *mol,int nIter, bool throwOnParamFailure) {
PRECONDITION(mol,"bad molecule");
computeGasteigerCharges(*mol,nIter,throwOnParamFailure);
}
void ComputeGasteigerCharges(const ROMol *mol, int nIter = 12,
bool throwOnParamFailure = false) {
computeGasteigerCharges(mol, nIter, throwOnParamFailure);
}
