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For instance,
[04:20:24] Explicit valence for atom # 10 C, 6, is greater than permitted
error when calculating C@@H(NC(=O)CCC-=O)P(=O)(=O)Oc1ccccc1
Am I taking wrong input?
The text was updated successfully, but these errors were encountered:
nonononanana
changed the title
mp.transform gives "Explicit valence for atom xxx is greater than permitted" for every entry
mp.transform gives "Explicit valence for atom xxx is greater than permitted" for almost every entry
Jun 29, 2022
For instance, [04:20:24] Explicit valence for atom # 10 C, 6, is greater than permitted error when calculating C@@H(NC(=O)CCC-=O)P(=O)(=O)Oc1ccccc1
Am I taking wrong input?
Hi @nonononanana , It seems that your SMILES string is not in correct format.
Thanks so much for your reply!
I suspect there might be some problem in the tool I used to convert SDF files to SMILES strings (which is Open Babel). Would you please inform me which tool do you use?
Also I found all fingerprint map empty. Hope changing the tool could solve this too.
For instance,
[04:20:24] Explicit valence for atom # 10 C, 6, is greater than permitted
error when calculating C@@H(NC(=O)CCC-=O)P(=O)(=O)Oc1ccccc1
Am I taking wrong input?
The text was updated successfully, but these errors were encountered: