User 0cd5667845
21-07-2015 18:37:00
Hi,
I am finding that an exact ("DUPLICATE") structure search can return more than one distinct hit (i.e. results with different SMILES and InChI Keys) and am looking for some clarification if this is desired behavior.
My query is the SMILES "O" and my two targets are the identical SMILES "O" (InChI Key = XLYOFNOQVPJJNP-UHFFFAOYSA-N) and a different SMILES, "[H+].O" (InChI Key = XLYOFNOQVPJJNP-UHFFFAOYSA-O), with the SMILES and InChI Key differences highlighted.
I was not expecting that both "[H+].O" and "O" would be exact matches to "O". Am I misunderstanding the "DUPLICATE" search feature?
Thank you.
ChemAxon abe887c64e
22-07-2015 09:15:45
Hi Martin,
Thank you the report. You are right, duplicate search should not match the target "[H+].O" to the query "O". We register this bug and will be back when the release version of the bugfix is known.
Best regards,
Krisztina
User 0cd5667845
22-07-2015 17:50:09
Thank you Krisztina, I'm happy to help uncover this issue. Looking forward to hearing about the fix!
ChemAxon abe887c64e
11-11-2015 14:23:57
Hi Martin,
Please be informed that the above reported bug is fixed in the latest released JChem version 15.11.9.
Best regards,
Krisztina
User 0cd5667845
11-11-2015 15:44:32
Hi Krisztina,
I appreciate your diligence in reporting this fix. Thank you! :)
Richard