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from rdkit import Chem
from molvs import Standardizer
smiles = "CC1=CC=C(C=C1)C(S(=O)CC2=CC=C(C=C2)C(S(=O)CC3=CC=C(C=C3)C(S(=O)CC4=CC=C(C=C4)C(S(=O)C5=CC=C(C=C5)Br)S(=O)C6=CC=C(C=C6)Br)S(=O)CC7=CC=C(C=C7)C(S(=O)C8=CC=C(C=C8)Br)S(=O)C9=CC=C(C=C9)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)CC1=CC=C(C=C1)C(S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br)S(=O)CC1=CC=C(C=C1)C(S(=O)C1=CC=C(C=C1)Br)S(=O)C1=CC=C(C=C1)Br"
mol = Chem.MolFromSmiles(smiles)
res = Standardizer().standardize(mol)
It seems that the flow goes into an infinite loop in function _apply_transform() (normalize.py). After 10 minutes of transformation still got no result.
Thanks,
Vladislav
The text was updated successfully, but these errors were encountered:
Hello,
I was using molvs standardizer on PubChem molecules and found out several molecules that cannot be standardized:
Link: https://pubchem.ncbi.nlm.nih.gov/compound/59827358
Link: https://pubchem.ncbi.nlm.nih.gov/compound/59827349
Code to reproduce:
It seems that the flow goes into an infinite loop in function _apply_transform() (normalize.py). After 10 minutes of transformation still got no result.
Thanks,
Vladislav
The text was updated successfully, but these errors were encountered: