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mp.transform gives "Explicit valence for atom xxx is greater than permitted" for almost every entry #24

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nonononanana opened this issue Jun 29, 2022 · 2 comments

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@nonononanana
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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?

@nonononanana 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
@shenwanxiang
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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?
Hi @nonononanana , It seems that your SMILES string is not in correct format.

@nonononanana
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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?
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.

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