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Update to rdkit md default #35

Merged

jessbade merged 4 commits into master from develop

Apr 30, 2024

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jessbade commented Apr 26, 2024

Update RDKit default md method to ETKDGv3, now default in RDKit.
Fix structure embedding check, previously uncaught failure

jessbade added 4 commits

February 23, 2024 10:57


          Fix missed fialed embedding check bug

26bf720


          Update, linter changes

a30b12b


          Update rdkit etkdgv3 to default use small ring torsion, too

a56a713


          Update md rdkit default to match rdkit default, etkdgv3

d8fd694

smcolby approved these changes

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jessbade merged commit ba0fc28 into master

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