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volkamerlab / teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
https://projects.volkamerlab.org/teachopencadd
Creative Commons Attribution 4.0 International
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T006: KekulizeException - RDKit pinned to 2021.09.5 #227

Open schallerdavid opened 2 years ago

schallerdavid commented 2 years ago

Describe the bug The new RDKit release throws a KekulizeException at cell 21 of T006. It is about the Smarts pattern "[#6](:,-[#6]-,:[#7]-,:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):,-[#6]:,-[#7]:,-[#6]" and the visualization with Draw.MolsToGridImage.

schallerdavid commented 2 years ago

RDKit issue - 5156 TeachOpenCADD PR - #226

dominiquesydow commented 2 years ago

Check if we can unpin RDKit, see https://github.com/rdkit/rdkit/issues/5156#issuecomment-1091846722