Issues

• [QUESTION]: Parallelization and Docking Speed with MolPAL and how vina gpu/vina mpi can be integrated to molpal

  question
  coleygroup/molpal#57 · Filter by author MJ-learner opened on Sep 9, 2025
  1

• [QUESTION]: Errors during MPNN Model Training

  question
  coleygroup/molpal#56 · Filter by author stream0426 opened on Oct 16, 2024

• [QUESTION]: Error with Import ray.train

  question
  coleygroup/molpal#55 · Filter by author aashuph16221 opened on Sep 16, 2024
  2

• OOM Errors when running EnamineHTS_single_batch.ini on a machine with RTX3090

  question
  coleygroup/molpal#51 · Filter by author WangyangBit opened on Mar 5, 2024

• [QUESTION]: How can I build a larger datasets than Enamine HTS?

  question
  coleygroup/molpal#50 · Filter by author TH1052638958 opened on Feb 27, 2024

• [QUESTION]: Small dataset for training

  question
  coleygroup/molpal#49 · Filter by author varys50 opened on Feb 21, 2024
  2

• [QUESTION]: Basic MolPal usage

  question
  coleygroup/molpal#48 · Filter by author Tonylac77 opened on May 25, 2023
  4

• [BUG]: Not compatible with the latest Ray/Pytorch-Lightning versions

  bug
  coleygroup/molpal#47 · Filter by author sunhwan opened on Apr 20, 2023
  1

• [BUG]: unable to run molpal in docking objective

  bug
  coleygroup/molpal#45 · Filter by author BlankSama opened on Apr 12, 2023
  2

• [BUG]:

  bug
  coleygroup/molpal#39 · Filter by author coparks2012 opened on Jun 24, 2022
  4