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Not able to fingerprint some SMILES #58

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liberty-1776 opened this issue Apr 9, 2024 · 0 comments
Open

Not able to fingerprint some SMILES #58

liberty-1776 opened this issue Apr 9, 2024 · 0 comments

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@liberty-1776
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liberty-1776 commented Apr 9, 2024

I was trying to fingerprint SMILES from a dataset but unable to get the descriptors using padelpy.from_smile for some SMILES in the dataset. For example these SMILES: 'C=C', '[H]CCCP(CCCNC(=O)C(=O)N[H])c1ccccc1', '[H]CCCP(CCCCCCCC)CCCNC(=O)C(=O)N[H]', etc.
However when I double or triple these smiles for e.g. 'C=CC=C', I am able to get the fingerprints(both descriptors and fingerprints) but not for the original one. I don't know what is happening.
Here is the code that I am using:
from padelpy import from_smiles
from_smiles('C=C',descriptors=True, fingerprints=True, timeout=50)
Please help!!!

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