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!!!
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_smilesfrom_smiles('C=C',descriptors=True, fingerprints=True, timeout=50)Please help!!!