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Published 20 hours ago • verified publisher icon chembl

Show stereochemistry

Open Emma-Manners opened this issue 4 years ago • 2 comments

This display is great but I have a couple of queries:

Occasionally the label is not displayed at the chiral centre

Screenshot 2020-04-09 at 10 00 03 Screenshot 2020-04-09 at 12 19 30

In one case there is a mismatch between the ChEMBL chirality label versus prescribing information/G-SRS, I'm not sure why though.

Screenshot 2020-04-15 at 14 33 32 Screenshot 2020-04-15 at 14 33 38

https://www.accessdata.fda.gov/drugsatfda_docs/label/2008/021779s006lbl.pdf

Screenshot 2020-04-15 at 15 45 39

https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL488025/

Emma-Manners avatar Apr 15 '20 13:04 Emma-Manners

Hi Emma,

First issue: Can you try how the labels look using this sketcher? https://lifescience.opensource.epam.com/ketcher/demo.html

Second issue: 2020.09 RDKit release will include a new CIP calculator that improves some issues when calculating the chiral centers. We can check to upgrade the version in Beaker when they release the fix.

eloyfelix avatar Aug 28 '20 14:08 eloyfelix

Re. first issue. One of the stereo labels is different when I use the Sketcher above vs. Draw a Structure in ChEMBL. The Sketcher stereo matches the prescribing information/G-SRS.

Second issue: Sounds good!

Emma-Manners avatar Aug 28 '20 14:08 Emma-Manners