LICENSE
README.md
pyproject.toml
compassdock/__init__.py
compassdock/compass.py
compassdock/compassdock.py
compassdock/config.py
compassdock/esm_processing.py
compassdock/finetune.py
compassdock/inference_wrap.py
compassdock/training.py
compassdock.egg-info/PKG-INFO
compassdock.egg-info/SOURCES.txt
compassdock.egg-info/dependency_links.txt
compassdock.egg-info/requires.txt
compassdock.egg-info/top_level.txt
compassdock/AA_Score_Tool/AA_Score.py
compassdock/AA_Score_Tool/__init__.py
compassdock/AA_Score_Tool/interaction_components/__init__.py
compassdock/AA_Score_Tool/interaction_components/config.py
compassdock/AA_Score_Tool/interaction_components/detection.py
compassdock/AA_Score_Tool/interaction_components/plinteraction.py
compassdock/AA_Score_Tool/interaction_components/utils.py
compassdock/AA_Score_Tool/utils/__init__.py
compassdock/AA_Score_Tool/utils/electrostatic.py
compassdock/AA_Score_Tool/utils/get_pocket_by_biopandas.py
compassdock/AA_Score_Tool/utils/hbonds.py
compassdock/AA_Score_Tool/utils/hydrophobic.py
compassdock/AA_Score_Tool/utils/vdw.py
compassdock/DiffDock/__init__.py
compassdock/DiffDock/evaluate.py
compassdock/DiffDock/inference.py
compassdock/DiffDock/inference_new.py
compassdock/DiffDock/train.py
compassdock/DiffDock/confidence/__init__.py
compassdock/DiffDock/confidence/confidence_train.py
compassdock/DiffDock/confidence/dataset.py
compassdock/DiffDock/data/splits/finetune/split.py
compassdock/DiffDock/datasets/__init__.py
compassdock/DiffDock/datasets/conformer_matching.py
compassdock/DiffDock/datasets/constants.py
compassdock/DiffDock/datasets/dataloader.py
compassdock/DiffDock/datasets/esm_embedding_preparation.py
compassdock/DiffDock/datasets/esm_embeddings_to_pt.py
compassdock/DiffDock/datasets/loader.py
compassdock/DiffDock/datasets/moad.py
compassdock/DiffDock/datasets/parse_chi.py
compassdock/DiffDock/datasets/pdb_dock.py
compassdock/DiffDock/datasets/pdbbind.py
compassdock/DiffDock/datasets/process_mols.py
compassdock/DiffDock/datasets/sidechain_esm_embeddings_to_pt.py
compassdock/DiffDock/models/__init__.py
compassdock/DiffDock/models/aa_model.py
compassdock/DiffDock/models/cg_model.py
compassdock/DiffDock/models/layers.py
compassdock/DiffDock/models/old_aa_model.py
compassdock/DiffDock/models/old_cg_model.py
compassdock/DiffDock/models/tensor_layers.py
compassdock/DiffDock/spyrmsd/__init__.py
compassdock/DiffDock/spyrmsd/__main__.py
compassdock/DiffDock/spyrmsd/_version.py
compassdock/DiffDock/spyrmsd/constants.py
compassdock/DiffDock/spyrmsd/due.py
compassdock/DiffDock/spyrmsd/exceptions.py
compassdock/DiffDock/spyrmsd/graph.py
compassdock/DiffDock/spyrmsd/hungarian.py
compassdock/DiffDock/spyrmsd/io.py
compassdock/DiffDock/spyrmsd/molecule.py
compassdock/DiffDock/spyrmsd/qcp.py
compassdock/DiffDock/spyrmsd/rmsd.py
compassdock/DiffDock/spyrmsd/utils.py
compassdock/DiffDock/spyrmsd/graphs/__init__.py
compassdock/DiffDock/spyrmsd/graphs/_common.py
compassdock/DiffDock/spyrmsd/graphs/gt.py
compassdock/DiffDock/spyrmsd/graphs/nx.py
compassdock/DiffDock/spyrmsd/optional/__init__.py
compassdock/DiffDock/spyrmsd/optional/obabel.py
compassdock/DiffDock/spyrmsd/optional/rdkit.py
compassdock/DiffDock/utils/__init__.py
compassdock/DiffDock/utils/diffusion_utils.py
compassdock/DiffDock/utils/download.py
compassdock/DiffDock/utils/geometry.py
compassdock/DiffDock/utils/gnina_utils.py
compassdock/DiffDock/utils/inference_utils.py
compassdock/DiffDock/utils/molecules_utils.py
compassdock/DiffDock/utils/parsing.py
compassdock/DiffDock/utils/precompute_series.py
compassdock/DiffDock/utils/print_device.py
compassdock/DiffDock/utils/sampling.py
compassdock/DiffDock/utils/so3.py
compassdock/DiffDock/utils/torsion.py
compassdock/DiffDock/utils/torus.py
compassdock/DiffDock/utils/training.py
compassdock/DiffDock/utils/utils.py
compassdock/DiffDock/utils/visualise.py
compassdock/posecheck/__init__.py
compassdock/posecheck/setup.py
compassdock/posecheck/posecheck/__init__.py
compassdock/posecheck/posecheck/docking_eval.py
compassdock/posecheck/posecheck/eval.py
compassdock/posecheck/posecheck/main.py
compassdock/posecheck/posecheck/posecheck.py
compassdock/posecheck/posecheck/data/__init__.py
compassdock/posecheck/posecheck/data/datasets.py
compassdock/posecheck/posecheck/utils/__init__.py
compassdock/posecheck/posecheck/utils/chem.py
compassdock/posecheck/posecheck/utils/clashes.py
compassdock/posecheck/posecheck/utils/constants.py
compassdock/posecheck/posecheck/utils/docking.py
compassdock/posecheck/posecheck/utils/docking_utils.py
compassdock/posecheck/posecheck/utils/interactions.py
compassdock/posecheck/posecheck/utils/loading.py
compassdock/posecheck/posecheck/utils/strain.py
compassdock/posecheck/posecheck/utils/validators.py
compassdock/posecheck/tests/__init__.py
compassdock/posecheck/tests/test_chem.py
compassdock/posecheck/tests/test_clashes.py
compassdock/posecheck/tests/test_interactions.py
compassdock/posecheck/tests/test_loading.py
compassdock/posecheck/tests/test_posecheck.py
compassdock/posecheck/tests/test_reduce.py
compassdock/posecheck/tests/test_strain.py