Exact match bug?

CCn1c2ccc3occc3c2ccc1=CC4=CC=C5C6=C(OC=C6)C=CC5=[N+]4CC


CCn1c(=Cc2ccc3c(ccc4occc34)[n+]2CC)ccc2c1ccc1occc21





C\C(=C/C1=[N+](CCO)C2=C3C=COC3=CC=C2S1)C=c4sc5ccc6ccoc6c5n4CCO


OCC[n+]1c(C=C(C)C=c2sc3ccc4ccoc4c3n2CCO)sc2ccc3occc3c12





The above two pairs of smiles does not match using





select jc_compare(FirstSmiles, jcf_molconvert(SecondSmiles, 'smiles:-a'), 't:e stereoSearch:n') from dual





But visually, they seem to be exact structures. Maybe it's fixed in the latest version?





Thanks.

Hi Yingyao,





Your molecules are not correctly aromatized (try to dearomatize them and then aromatize again: the rings containing trivalent nitrogen without charge won't be rearomatized), so if you dearomatize one molecule before search, it can't find the other (incorrect) molecule.





Best regards,


Tamás

Thanks, I only dearomatize the query, forgot to dearomatize the target.

Could you do me a favor and check if the SQL returns 1 in the latest release? I cannot test stereoSearchType flag in the version I have.





In the cartridge I am using, the SQL returns 0, which seems wrong.





select jc_compare(jcf_molconvert('C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@@H](O)CC2CC(=O)NC(=O)C2', 'smiles:a'), jcf_molconvert('O=C1NC(=O)CC(C1)C[C@@H](O)[C@H]1CC(C)C[C@H](C)C1=O', 'smiles:a'), 't:e stereoSearch:n') FROM dual;

In the latest release candidate (5.1.4rc3), your SQL statement returns 1.





Peter