Legacy IDs in ZINC22

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ZINC22 is by far the largest chemical database this lab has built, and with it's fantastic size we have found fantastic new difficulties.

When we receive chemical libraries from vendors, they need to be processed and then uploaded to the database. The difference between the newly uploaded data and the existing data then gets exported for further processing in the 3D pipeline (where dock-able files are created). In the past, we have had bugs occur during the processing and difference calculating steps, which lead to incorrect identifiers being exported to 3D molecules. We are doing (and have done) our best to fix these problems, however some of these incorrect identifiers remain in our library.

The bottom line:

If you encounter molecule(s) or supplier code(s) that won't look up, contact us and we can find it for you. Contact ben@tingle.org, ccing khtang015@gmail.com and josecastanon4@gmail.com

Over time these anomalies should become less frequent, and eventually non-existent. Thank you for your patience in the meantime!

Cartblanche Not Working?

BKS cluster members can follow the instructions on this page: Search zinc22.py to look up ZINC IDs and vendor codes outside of cartblanche. We apologize for the inconvenience!