User 9b067d2e85
08-03-2013 19:30:24
Hi
I'm having a problem getting MolSearch to use generic atoms in the query, specifically X=F,Cl,Br.
Attached at the target and query mols.
Molecule targetMol = // target molecule
Molecule queryMol = // query molecule with generic atoms
MolSearch molsearch = new MolSearch();
MolSearchOptions opts = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
opts.setChargeMatching(SearchConstants.CHARGE_MATCHING_EXACT);
molsearch.setSearchOptions(opts);
molsearch.setTarget(targetMol);
molsearch.setQuery(queryMol);
boolean result = molsearch.isMatching()
// result is false