MolSearch not recognizing generic atoms

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

ChemAxon abe887c64e

11-03-2013 07:45:07

Hi Daniel,


Because of the aromatic ring in query and target molecules use




MolSearch molsearch = new StandardizedMolSearch();

See API documentation here: https://www.chemaxon.com/jchem/doc/dev/java/api/chemaxon/sss/search/StandardizedMolSearch.html


Best regards,



Krisztina