Issues

• Latest tested workflow for local DeepDock setup

  OptiMaL-PSE-Lab/DeepDock#27 · Filter by author mgaurlab opened on Jun 15, 2026

• Running compute_inp_surface results in file not found

  OptiMaL-PSE-Lab/DeepDock#26 · Filter by author vangj opened on Mar 20, 2025

• How do we process SMILES with PDBbind for use with the scoring and docking?

  OptiMaL-PSE-Lab/DeepDock#25 · Filter by author vangj opened on Mar 7, 2025

• Maximum number of iterations has been exceeded

  OptiMaL-PSE-Lab/DeepDock#24 · Filter by author nwod-edispu opened on Dec 1, 2024

• MSMS error

  OptiMaL-PSE-Lab/DeepDock#22 · Filter by author amarye opened on Jun 1, 2023
  2

• great work, do you have any plan to update?

  OptiMaL-PSE-Lab/DeepDock#21 · Filter by author sightsIndeep opened on May 6, 2023
  1

• What is the purpose of sanitize and cleanupSubstructures in RDkit function?

  OptiMaL-PSE-Lab/DeepDock#18 · Filter by author lkqnaruto opened on Jan 15, 2023

• libcusparse issue

  OptiMaL-PSE-Lab/DeepDock#17 · Filter by author amarye opened on Dec 16, 2022

• Constant additive term in MDN

  OptiMaL-PSE-Lab/DeepDock#15 · Filter by author pmorerio opened on Sep 26, 2022
  1

• Wrong RMSD calculation?

  OptiMaL-PSE-Lab/DeepDock#14 · Filter by author lkfo415579 opened on Sep 6, 2022
  2

• Screening power does not match

  OptiMaL-PSE-Lab/DeepDock#13 · Filter by author jwubz123 opened on Jun 29, 2022

• Error when using another Ligand

  OptiMaL-PSE-Lab/DeepDock#12 · Filter by author nohandsomewujun opened on May 26, 2022
  2

• Ply Files

  OptiMaL-PSE-Lab/DeepDock#11 · Filter by author paulo308 opened on May 10, 2022

• Large Scale Screening

  OptiMaL-PSE-Lab/DeepDock#10 · Filter by author paulo308 opened on May 10, 2022

• Model Retraining

  OptiMaL-PSE-Lab/DeepDock#9 · Filter by author paulo308 opened on May 10, 2022
  1

• installation and examples

  OptiMaL-PSE-Lab/DeepDock#6 · Filter by author mbatgh opened on Mar 18, 2022
  2

• Dataload error while running training_DeepDock.ipynb

  OptiMaL-PSE-Lab/DeepDock#5 · Filter by author Nanco-L opened on Feb 17, 2022
  1

• Charge file not generated/found

  OptiMaL-PSE-Lab/DeepDock#4 · Filter by author JSLJ23 opened on Dec 31, 2021
  2

• Unable to load data for training example

  OptiMaL-PSE-Lab/DeepDock#3 · Filter by author JSLJ23 opened on Dec 31, 2021
  2