rdkit / pandas version broken
james-vincent opened this issue · 1 comments
james-vincent commented
Pandas 2.2.0 made changes that break in rdkit:
This happens with versions currently specified in environment.yml:
fragmenstein/igor/pyrosetta_import.py:38: RuntimeWarning: PyRosetta is not installed. A mock object is loaded. Any Igor calls will fail.
warnings.warn('PyRosetta is not installed. A mock object is loaded. Any Igor calls will fail.',
Failed to find the pandas get_adjustment() function to patch
Failed to patch pandas - PandasTools will have limited functionality
usage: fragmenstein [-h] {monster,laboratory,pipeline,victor,utils} ...
matteoferla commented
Thanks. I did notice that. RDKit 2023.9.6 is out next month so for now I have done a patch