mims-harvard / TDC

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
https://tdcommons.ai
MIT License
984 stars 173 forks source link

Oracle import in 0.3.8 #180

Closed jannisborn closed 1 year ago

jannisborn commented 1 year ago

Describe the bug

>>> from tdc.chem_utils import *
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/Users/jab/miniconda3/envs/gt4sd/lib/python3.8/site-packages/tdc/chem_utils/__init__.py", line 3, in <module>
    from .oracle.oracle import PyScreener_meta, Vina_3d, Score_3d, Vina_smiles, molecule_one_retro, ibm_rxn, \
ImportError: cannot import name 'rmsd' from 'tdc.chem_utils.oracle.oracle' (/Users/jab/miniconda3/envs/gt4sd/lib/python3.8/site-packages/tdc/chem_utils/oracle/oracle.py)

To Reproduce Install version 0.3.8

This did not occur in 0.3.7

kexinhuang12345 commented 1 year ago

Hi Jannis! Thanks for spotting this! This was a mistake in 0.3.8 where we originally put rmsd and kabsch-rmsd as an oracle and then later decided to move it to be an evaluator. Now it has been fixed. You can use the source version for now, and we will update 0.3.9 sometimes this week to fix this important bug!

jannisborn commented 1 year ago

Thx for the prompt fix 🚀