surendramph

Error while processing the refined set

1

Hi, When i executed the following command for python code under the following path (https://github.com/PaddlePaddle/PaddleHelix/tree/dev/apps/drug_target_interaction/sign) python preprocess_pdbbind.py --data_path_refined refined-set --dataset_name pdbbind2016 --output_path out --cutoff 5 the command ended with following...

I got the following error.

6

Hi, When i tried to the yank-example file. I got the following error. 2023-03-17 15:28:45,037: Running _compute_replica_energies serially. Traceback (most recent call last): File "/home/medicina/anaconda3/envs/fep/lib/python3.7/site-packages/openmmtools/cache.py", line 445, in get_context context...