Comments (2)
pschwllr
commented on May 27, 2024
Could you find out which reaction is causing the error and share it? You could for example iterate through your reactions one-by-one until it raises such an error.
[xx:xx:xx] Explicit valence for atom # 5 N, 4, is greater than permitted
Looks like there is an invalid SMILES according to RDKit in one of your reactions.
Have you canonicalised the molecules in the reactions with RDKit before using RXNMapper?
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pgg1610
commented on May 27, 2024
Apologies for my late reply. I sifted through the list of rxn strings and found the culprit with trailing / in it. Thanks for the informative reply. Appreciate it.
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Related Issues (20)
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