User talk:ChemConnector
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Best regards! --Leyo 12:36, 11 April 2017 (UTC)
Duplicate in DSSTox database
[edit]Hi, following merge with PubChem database, the DSSTox database seems to have a lot of dupplicates. Example: https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID90289726 and https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID70985077 which are the same molecule but with different CAS numbers. Most of constraint violations of InChIKey property are resulting of this ptoblem. Is there a way to bring up this problem somewhere ? Thanks Snipre (talk) 23:15, 9 March 2020 (UTC)
- Thanks for the feedback. The InChIKeys are NOT the same - check: ADZYAUVCHQDILS-UHFFFAOYNA-N and ADZYAUVCHQDILS-UHFFFAOYSA-N, one non-standard and one standard. These mixed InChIs result from different stereoforms and the handling of the advanced molfile by the InChI generator.
In THIS case we had the wrong chemical for DTXSID70985077 which we have now changed in the registration system (not yet public).--Antony Williams 23:44, 26 July 2020 (UTC)