Normalization failure #6284
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DavidACosgrove
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Hi,
I am having a problem with rdMolStandardize.Normalizer. I get different behaviour depending on whether I read a molecule from a SMILES file or create the molecule directly from the SMILES string. In the former case, the program fails with a Pre-condition Violation so I can't skip the molecule and continue. A working example is:
The output is
The molecule itself comes from SureChembl, and is the splendid:
![image](https://user-images.githubusercontent.com/9198870/231461284-dcb48b0c-0243-4abe-aa1f-98081c538170.png)
The contents of duffer.smi are:
Is there any way I can persuade the program to skip this molecule?
I guess the answer my 2nd question, why is the behaviour different in the 2 cases, may have a bearing on the first.
Thanks,
Dave
I'm using 2022.09.5 installed via mamba on a Windows 11 machine. The same script gives the same error in Ubuntu running under WSL2.
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