int mol_feat_morgan_bfp(Mol *pMol, int radius, Bfp **ppBfp)
{
assert(pMol);
int rc = SQLITE_OK;
*ppBfp = 0;
try {
std::vector<u32> invars(pMol->getNumAtoms());
RDKit::MorganFingerprints::getFeatureInvariants(*pMol, invars);
ExplicitBitVect *bv
= RDKit::MorganFingerprints::getFingerprintAsBitVect(*pMol, radius,
MORGAN_FP_SIZE,
&invars);
if (bv) {
*ppBfp = new Bfp(BitVectToBinaryText(*bv));
delete bv;
}
else {
rc = SQLITE_ERROR;
}
}
catch (...) {
// unknown exception
rc = SQLITE_ERROR;
}
return rc;
}
// Figure out the CIP ranks for the atoms of a molecule
void assignAtomCIPRanks(const ROMol &mol, UINT_VECT &ranks) {
PRECONDITION((!ranks.size() || ranks.size() >= mol.getNumAtoms()),
"bad ranks size");
if (!ranks.size()) ranks.resize(mol.getNumAtoms());
unsigned int numAtoms = mol.getNumAtoms();
#ifndef USE_NEW_STEREOCHEMISTRY
// get the initial invariants:
DOUBLE_VECT invars(numAtoms, 0);
buildCIPInvariants(mol, invars);
iterateCIPRanks(mol, invars, ranks, false);
#else
Canon::chiralRankMolAtoms(mol, ranks);
#endif
// copy the ranks onto the atoms:
for (unsigned int i = 0; i < numAtoms; ++i) {
mol[i]->setProp(common_properties::_CIPRank, ranks[i], 1);
}
}
