pyTDC is not compatible with RDKit 2024.9.6 #374
Description
Describe the bug
pyTDC is not compatible with latest RDKit version 2024.9.6
To Reproduce
Steps to reproduce the behavior:
pip install pytdc==1.1.15 rdkit==2024.9.6python -c 'import tdc.chem_utils.oracle.oracle'
This results in the following error:
Traceback (most recent call last):
File "/Users/gregfriedland/src/.venv/lib/python3.10/site-packages/tdc/chem_utils/oracle/oracle.py", line 24, in <module>
from rdkit.six import iteritems
ModuleNotFoundError: No module named 'rdkit.six'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "<string>", line 1, in <module>
File "/Users/gregfriedland/src/.venv/lib/python3.10/site-packages/tdc/chem_utils/__init__.py", line 9, in <module>
from .featurize.molconvert import MolConvert
File "/Users/gregfriedland/src/.venv/lib/python3.10/site-packages/tdc/chem_utils/featurize/molconvert.py", line 21, in <module>
from ..oracle.oracle import (
File "/Users/gregfriedland/src/.venv/lib/python3.10/site-packages/tdc/chem_utils/oracle/oracle.py", line 26, in <module>
raise ImportError(
ImportError: Please install rdkit by 'conda install -c conda-forge rdkit'!
Expected behavior
No error for the above import command
Environment:
- OS: macos
- Python version: 3.10.17
- TDC version: 1.1.15
Additional context
Let me know if you'd be open to a PR.