remove ligands with kekulization error in diffdock workflow #225
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jfennick
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Jan 17, 2024
examples/diffdock/sanitize_ligand.py
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| chg = valtochg.get(val, 0) | ||
| # special case of polar neighbors surrounding carbon or nitrogen | ||
| # https://docs.eyesopen.com/toolkits/cpp/oechemtk/valence.html | ||
| # https://www.masterorganicchemistry.com/2011/03/11/3-factors-that-stabilize-carbocations/ |
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This is a rather long article. If there is a specific sub-section that is relevant to this code, then please cite the specific sub-section.
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I see you have added the text "Factors That Stabilize Carbocations – Adjacent Lone Pairs" but the addition of that text doesn't necessarily indicate to the reader that you are attempting to cite a specific section. The article has numbered sections, so you should cite the section number: For example:
See Section 6: Factors That Stabilize Carbocations – Adjacent Lone Pairs
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