OpenEye toolkit versions | JW | | Github link macro |
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| link | https://github.com/openforcefield/openff-toolkit/issues/1736 |
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| extended | false |
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LW - move to update but make sure the eliminated molecules aren’t critical to coverage DM and LMI - agree BW – Part that I wasn’t sure about was whether this was responsible for my inability to reproduce Sage refit. Those are all from optimizaiton training data. AFAIK these 13 mols are the only difference. DM – sounds good. LW – Can we confirm that the issue is chiral nitrogen bound to aromatic ring? There were more than 13 molecules matching that pattern. … JW – I will try to reproduce issue and see if it’s a clear cheminformatics interface bug. If it’s not, who should I pitch this to on fitting team? LW – Myself and BW. BW can run coverage checker to see how many mols are affected. .
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