void MangoSubstructure::_initSmartsQuery (QueryMolecule &query_in, QueryMolecule &query_out) { QS_DEF(Array<int>, transposition); MoleculeSubstructureMatcher::makeTransposition(query_in, transposition); query_out.makeSubmolecule(query_in, transposition, 0); _nei_query_counters.calculate(query_out); query_out.optimize(); }
void MangoSubstructure::_initQuery (QueryMolecule &query_in, QueryMolecule &query_out) { _correctQueryStereo(query_in); QueryMoleculeAromatizer::aromatizeBonds(query_in, AromaticityOptions::BASIC); _nei_query_counters.calculate(query_in); QS_DEF(Array<int>, transposition); _nei_query_counters.makeTranspositionForSubstructure(query_in, transposition); query_out.makeSubmolecule(query_in, transposition, 0); _nei_query_counters.calculate(query_out); }