Issues

• NNSCORE related python files are missing

  durrantlab/autogrow4#49 · Filter by author rehanzfr opened on Jan 6, 2026
  2

• Removing All SMILES From Source List

  durrantlab/autogrow4#25 · Filter by author Dabacadabra opened on Jun 12, 2025

• Avoid redocking elite compounds

  durrantlab/autogrow4#19 · Filter by author crjacas opened on Apr 28, 2025

• Can't kekulize mol. Unkekulized atoms: 5 8 9

  durrantlab/autogrow4#16 · Filter by author gsuchunli opened on Apr 16, 2025

• convert_single_ligand_pdbqt_to_pdb.py does not convert the pdbqt to pdb format

  durrantlab/autogrow4#8 · Filter by author sathishdasari opened on Nov 26, 2024

• Error while using convert_vina_docked_pdbqt_to_pdbs.py

  bug
  durrantlab/autogrow4#5 · Filter by author sathishdasari opened on Nov 8, 2023
  1

• plot_autogrow_run.py error while calculating the plot

  bug
  durrantlab/autogrow4#4 · Filter by author sathishdasari opened on Nov 8, 2023

• make_lineage_figures.py shows error while calculating the lineage for one of the compuound in 10th generation

  bug
  durrantlab/autogrow4#3 · Filter by author sathishdasari opened on Nov 8, 2023

• Autogrow4 performance on slurm

  documentation
  durrantlab/autogrow4#2 · Filter by author TommyBiomodellingAU opened on Nov 8, 2023
  1