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NNSCORE related python files are missing

Status: Open.

#49 In durrantlab/autogrow4;

· rehanzfr opened on Jan 6, 2026

Removing All SMILES From Source List

Status: Open.

#25 In durrantlab/autogrow4;

· Dabacadabra opened on Jun 12, 2025

Avoid redocking elite compounds

Status: Open.

#19 In durrantlab/autogrow4;

· crjacas opened on Apr 28, 2025

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

Status: Open.

#16 In durrantlab/autogrow4;

· gsuchunli opened on Apr 16, 2025

convert_single_ligand_pdbqt_to_pdb.py does not convert the pdbqt to pdb format

Status: Open.

#8 In durrantlab/autogrow4;

· sathishdasari opened on Nov 26, 2024

Error while using convert_vina_docked_pdbqt_to_pdbs.py

bugSomething isn't workingSomething isn't working

Status: Open.

#5 In durrantlab/autogrow4;

· sathishdasari opened on Nov 8, 2023

plot_autogrow_run.py error while calculating the plot

bugSomething isn't workingSomething isn't working

Status: Open.

#4 In durrantlab/autogrow4;

· sathishdasari opened on Nov 8, 2023

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

bugSomething isn't workingSomething isn't working

Status: Open.

#3 In durrantlab/autogrow4;

· sathishdasari opened on Nov 8, 2023

Autogrow4 performance on slurm

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#2 In durrantlab/autogrow4;

· TommyBiomodellingAU opened on Nov 8, 2023