Issues

• top_poses.py not executing code

  bug
  docking-org/pydock3#34 · Filter by author baltruke opened on May 4, 2023
  4

  

• Undocked molecules despite complete OUTDOCK

  bug
  docking-org/pydock3#32 · Filter by author gregorpatof opened on Apr 5, 2023
  2

  

• Generate statistical analysis graph for retro docking

  enhancement
  docking-org/pydock3#31 · Filter by author gregorpatof opened on Apr 4, 2023
  

• Dockopt treats protomers/tautormers as separate unique molecules when calculating enrichment

  bug
  docking-org/pydock3#30 · Filter by author svigneron opened on Apr 4, 2023
  4

  

• Allow DockOpt criterion to be a mixture of multiple extant criteria

  enhancement
  docking-org/pydock3#29 · Filter by author ianscottknight opened on Mar 29, 2023
  1

  

• DockOpt-issued docking jobs occasionally run out of memory

  bug
  docking-org/pydock3#28 · Filter by author ianscottknight opened on Mar 29, 2023
  1

  

• add topics

  documentation
  docking-org/pydock3#27 · Filter by author Beliavsky opened on Mar 19, 2023
  

• List of bugs that I can found using pydock3 dockopt & comments

  bug
  docking-org/pydock3#26 · Filter by author cbedart opened on Dec 15, 2022
  2

  

• Add pydock3 command for making visualizations of extant retrodock job results

  enhancement
  docking-org/pydock3#25 · Filter by author ianscottknight opened on Dec 2, 2022
  1

  

• Improve DockOpt report visualizations by standardizing color and ordering

  enhancement
  docking-org/pydock3#24 · Filter by author ianscottknight opened on Dec 2, 2022
  

• Add enrichment plots of local minima to DockOpt job report

  enhancement
  docking-org/pydock3#22 · Filter by author ianscottknight opened on Dec 2, 2022
  1

  

• Add option to submit DockOpt jobs through a job scheduler

  enhancement
  docking-org/pydock3#21 · Filter by author ianscottknight opened on Nov 23, 2022
  1

  

• Add the ability to build a DB2 file representing a single specific pose

  enhancement
  docking-org/pydock3#20 · Filter by author ianscottknight opened on Nov 21, 2022
  

• Add support for .smi file as input molecules to DockOpt

  enhancement
  docking-org/pydock3#18 · Filter by author ianscottknight opened on Nov 19, 2022
  2

  

• Add validation of input molecules for DockOpt

  enhancement
  docking-org/pydock3#17 · Filter by author ianscottknight opened on Nov 19, 2022
  1

  

• Add tarting optimization to DockOpt

  enhancement
  docking-org/pydock3#15 · Filter by author ianscottknight opened on Nov 12, 2022
  3

  

• Implement test(s) for DockOpt

  test
  docking-org/pydock3#14 · Filter by author ianscottknight opened on Nov 12, 2022
  

• Add ability to run DockOpt without a job scheduler

  enhancement
  docking-org/pydock3#13 · Filter by author ianscottknight opened on Nov 12, 2022
  

• Add CHANGELOG.md for tracking official pydock3 versions

  documentation
  docking-org/pydock3#4 · Filter by author ianscottknight opened on Nov 7, 2022
  

• Parametrize DOCK version

  enhancement
  docking-org/pydock3#3 · Filter by author ianscottknight opened on Nov 7, 2022
  

• Add pose RMSD as a criterion

  enhancement
  docking-org/pydock3#2 · Filter by author ianscottknight opened on Nov 7, 2022
  1

  

• Write a script to generate viewdock Chimera sessions from docking job results

  enhancement
  docking-org/pydock3#1 · Filter by author ianscottknight opened on Nov 7, 2022
  1