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Not able to fingerprint some SMILES

Open liberty-1776 opened this issue 1 year ago • 0 comments

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!!!

liberty-1776 avatar Apr 09 '24 10:04 liberty-1776