network_utils import typo rdFMCS
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alanbchristie commented
The import is actually rdkit.Chem.rdFMCS, not rdkit.Chem.fdMCS, which leads tho the following warning in the log: -
/usr/local/lib/python3.11/site-packages/frag/utils/network_utils.py:6: DeprecationWarning: The rdkit.Chem.MCS module is deprecated; please use rdkit.Chem.rdFMCS instead.
from rdkit.Chem import MCS
alanbchristie commented
Should now be fixed in master branch