search

emmaking-smith / SET_LSF_CODE

The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning
https://www.nature.com/articles/s41467-023-42145-1?fbclid=IwAR1RnBIirqNfBQUdKE__VOmHBt-yPwn4ilsaX4ZmxzTiBkfHDdR0p82_bX8
MIT License
12 stars 3 forks source link

Cannot run RunNewMolecules.py #1

Closed ruslankotl closed 1 year ago

ruslankotl commented 1 year ago

Hello,

I was testing the model inference module on a sample dataset provided and I found it refers to a model outside the repository. (RunNewMolecules.py, line 73) train_path = '/gpfs/workspace/users/kingse01/model_inputs/mpnn/old_gss_train_metallo.pickle' Could you please include this model with the repository?

emmaking-smith commented 1 year ago

Hello,

I was testing the model inference module on a sample dataset provided and I found it refers to a model outside the repository. (RunNewMolecules.py, line 73) train_path = '/gpfs/workspace/users/kingse01/model_inputs/mpnn/old_gss_train_metallo.pickle' Could you please include this model with the repository?

It should work now.