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Ignore cuts if at least one H in the context (in the case of multiple cuts) #4

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DrrDom opened this issue Feb 17, 2023 · 0 comments

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@DrrDom
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DrrDom commented Feb 17, 2023

Hydrogens cannot be in context in single and multiple cuts. In single cuts there is already such a check. We have to add this check for the case with multiple cuts. Insert these lines in find_frags_auto_rdkit.py after line 82.

if Chem.MolToSmiles(chains).find('[H][*:1]') == -1:
    continue
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