bool hasReactionAtomMapping(const ChemicalReaction &rxn)
{
RDKit::MOL_SPTR_VECT::const_iterator begin = getStartIterator(rxn, Reactant);
RDKit::MOL_SPTR_VECT::const_iterator end = getEndIterator(rxn, Reactant);
for(; begin != end; ++begin) {
const ROMol &reactant = *begin->get();
if(MolOps::getNumAtomsWithDistinctProperty(reactant, "molAtomMapNumber")) {
return true;
}
}
begin = getStartIterator(rxn, Product);
end = getEndIterator(rxn, Product);
for(; begin != end; ++begin) {
const ROMol &reactant = *begin->get();
if(MolOps::getNumAtomsWithDistinctProperty(reactant, "molAtomMapNumber")) {
return true;
}
}
return false;
}
ExplicitBitVect *generateFingerprintChemReactionAsBitVect(
const ChemicalReaction &rxn, unsigned int fpSize, FingerprintType t,
ReactionMoleculeType mt) {
PRECONDITION(fpSize != 0, "fpSize==0");
ExplicitBitVect *result = new ExplicitBitVect(fpSize);
RDKit::MOL_SPTR_VECT::const_iterator begin = getStartIterator(rxn, mt);
RDKit::MOL_SPTR_VECT::const_iterator end = getEndIterator(rxn, mt);
for (; begin != end; ++begin) {
ExplicitBitVect *tmp = generateFingerprintAsBitVect(**begin, fpSize, t);
(*result) |= *tmp;
delete tmp;
}
return result;
}
SparseIntVect<boost::uint32_t> *generateFingerprintChemReactionAsCountVect(
const ChemicalReaction &rxn, unsigned int fpSize, FingerprintType t,
ReactionMoleculeType mt) {
PRECONDITION(fpSize != 0, "fpSize==0");
SparseIntVect<boost::uint32_t> *result =
new SparseIntVect<boost::uint32_t>(fpSize);
RDKit::MOL_SPTR_VECT::const_iterator begin = getStartIterator(rxn, mt);
RDKit::MOL_SPTR_VECT::const_iterator end = getEndIterator(rxn, mt);
for (; begin != end; ++begin) {
SparseIntVect<boost::uint32_t> *tmp =
generateFingerprint(**begin, fpSize, t);
(*result) += *tmp;
delete tmp;
}
return result;
}