├── .gitignore ├── LICENSE ├── README.md ├── affinity_search ├── NOTES ├── addrequests.py ├── cleanparams.py ├── do1request.py ├── evaluate.py ├── evaluate_cross.py ├── fix.py ├── ga_addrequests.py ├── getres.py ├── getresults.py ├── incremental_addrequests.py ├── makebesty.py ├── makemodel.py ├── makemodels.py ├── makemodels1.py ├── makemodels2.py ├── makemodels3.py ├── makemodels4.5.py ├── makemodels4.6.py ├── makemodels4.py ├── makemodels5.py ├── makemodels6.py ├── makereduced.py ├── outputjson.py ├── outputparams.py ├── outputsql.py ├── populatedefaults.py ├── populaterequests.py ├── populatesql.py ├── results.ipynb ├── reval.py ├── runline.py ├── single_axis_grid_search.py ├── summaries.ipynb └── trees.ipynb ├── bootstrap.py ├── calccenters.py ├── calctop.py ├── cd2020_pockets.txt ├── cgo_arrow.py ├── clean_kept_models.py ├── clustering.py ├── combine_fold_results.py ├── combine_rows.py ├── combine_rows_lowmem.py ├── compute_row.py ├── compute_seqs.py ├── counterexample_generation_jobs.py ├── create_caches.py ├── create_caches2.py ├── docs ├── README.md └── Using_the_Cluster.md ├── generate_counterexample_typeslines.py ├── generate_unique_lig_poses.py ├── gly_gly_gly.pdb ├── grid_visualization.py ├── models └── lenet1.template ├── pdbbind2017_affs.txt ├── predict.py ├── pymol_arrows.py ├── reduce_data.py ├── show_xyz_arrows.py ├── simple_grid_visualization.py ├── timemodel.py ├── train.py ├── types2xyz.py └── types_extender.py /.gitignore: -------------------------------------------------------------------------------- 1 | *.pyc 2 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gnina/scripts/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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