LICENSE
README.md
setup.py
jaqpotpy/__init__.py
jaqpotpy/jaqpot.py
jaqpotpy.egg-info/PKG-INFO
jaqpotpy.egg-info/SOURCES.txt
jaqpotpy.egg-info/dependency_links.txt
jaqpotpy.egg-info/not-zip-safe
jaqpotpy.egg-info/requires.txt
jaqpotpy.egg-info/top_level.txt
jaqpotpy/api/__init__.py
jaqpotpy/api/algorithms_api.py
jaqpotpy/api/dataset_api.py
jaqpotpy/api/doa_api.py
jaqpotpy/api/feature_api.py
jaqpotpy/api/get_installed_libraries.py
jaqpotpy/api/model_to_b64encoding.py
jaqpotpy/api/models_api.py
jaqpotpy/api/task_api.py
jaqpotpy/cfg/__init__.py
jaqpotpy/cfg/config.py
jaqpotpy/colorlog/__init__.py
jaqpotpy/colorlog/colorlog.py
jaqpotpy/colorlog/escape_codes.py
jaqpotpy/colorlog/logging.py
jaqpotpy/data/NP_score.pkl.gz
jaqpotpy/data/SA_score.pkl.gz
jaqpotpy/datasets/__init__.py
jaqpotpy/datasets/dataset_base.py
jaqpotpy/datasets/graph_pyg_dataset.py
jaqpotpy/datasets/molecular_datasets.py
jaqpotpy/descriptors/__init__.py
jaqpotpy/descriptors/base_classes.py
jaqpotpy/descriptors/graph/__init__.py
jaqpotpy/descriptors/graph/graph_data.py
jaqpotpy/descriptors/graph/graph_features.py
jaqpotpy/descriptors/graph/graph_featurizer.py
jaqpotpy/descriptors/graph/mol_graphs.py
jaqpotpy/descriptors/material/__init__.py
jaqpotpy/descriptors/material/cgcnn.py
jaqpotpy/descriptors/material/element_property_fingerprint.py
jaqpotpy/descriptors/material/elemnet.py
jaqpotpy/descriptors/material/geometrical.py
jaqpotpy/descriptors/material/graph_data.py
jaqpotpy/descriptors/material/sine_coulomb_matrix.py
jaqpotpy/descriptors/material/datafiles/__init__.py
jaqpotpy/descriptors/material/datafiles/atom_init.py
jaqpotpy/descriptors/molecular/__init__.py
jaqpotpy/descriptors/molecular/coulomb_matrices.py
jaqpotpy/descriptors/molecular/maccs_keys_fingerprints.py
jaqpotpy/descriptors/molecular/molecule_graph_conv.py
jaqpotpy/descriptors/molecular/molgan.py
jaqpotpy/descriptors/molecular/mordred.py
jaqpotpy/descriptors/molecular/one_hot_sequence.py
jaqpotpy/descriptors/molecular/pub_chem_fingerprint.py
jaqpotpy/descriptors/molecular/rdkit.py
jaqpotpy/descriptors/molecular/smiles_to_seq.py
jaqpotpy/descriptors/molecular/smles_to_image.py
jaqpotpy/descriptors/molecular/topological_fingerprints.py
jaqpotpy/doa/__init__.py
jaqpotpy/doa/doa.py
jaqpotpy/docking/__init__.py
jaqpotpy/docking/binding_pocket.py
jaqpotpy/docking/docking.py
jaqpotpy/docking/pose_generation.py
jaqpotpy/docking/pose_scoring.py
jaqpotpy/docking/utils.py
jaqpotpy/docking/test/__init__.py
jaqpotpy/docking/test/test_binding_pocket.py
jaqpotpy/docking/test/test_docking_utils.py
jaqpotpy/dto/__init__.py
jaqpotpy/dto/auth_request.py
jaqpotpy/dto/pretrained_requirements.py
jaqpotpy/entities/__init__.py
jaqpotpy/entities/algorithm.py
jaqpotpy/entities/chemical_models.py
jaqpotpy/entities/dataentry.py
jaqpotpy/entities/dataset.py
jaqpotpy/entities/doa.py
jaqpotpy/entities/entryid.py
jaqpotpy/entities/error_report.py
jaqpotpy/entities/feature.py
jaqpotpy/entities/featureinfo.py
jaqpotpy/entities/jaqpot_base.py
jaqpotpy/entities/material_models.py
jaqpotpy/entities/meta.py
jaqpotpy/entities/model.py
jaqpotpy/entities/parameter.py
jaqpotpy/entities/task.py
jaqpotpy/helpers/__init__.py
jaqpotpy/helpers/builders.py
jaqpotpy/helpers/dataset_deserializer.py
jaqpotpy/helpers/doa.py
jaqpotpy/helpers/helpers.py
jaqpotpy/helpers/jwt.py
jaqpotpy/helpers/logging.py
jaqpotpy/helpers/onnx_helpers.py
jaqpotpy/helpers/serializer.py
jaqpotpy/helpers/statistics.py
jaqpotpy/helpers/periodic_table/__init__.py
jaqpotpy/helpers/periodic_table/base_classes.py
jaqpotpy/helpers/periodic_table/element.py
jaqpotpy/mappers/__init__.py
jaqpotpy/mappers/decode.py
jaqpotpy/models/__init__.py
jaqpotpy/models/base_classes.py
jaqpotpy/models/models.py
jaqpotpy/models/sklearn.py
jaqpotpy/models/evaluator/__init__.py
jaqpotpy/models/evaluator/evaluator.py
jaqpotpy/models/evaluator/test/__init__.py
jaqpotpy/models/evaluator/test/test_evaluators.py
jaqpotpy/models/generative/__init__.py
jaqpotpy/models/generative/gan.py
jaqpotpy/models/generative/molecular_metrics.py
jaqpotpy/models/generative/vae.py
jaqpotpy/models/generative/data/__init__.py
jaqpotpy/models/generative/models/__init__.py
jaqpotpy/models/generative/models/models.py
jaqpotpy/models/generative/models/layers/__init__.py
jaqpotpy/models/generative/models/layers/layers.py
jaqpotpy/models/preprocessing/__init__.py
jaqpotpy/models/preprocessing/preprocess.py
jaqpotpy/models/torch_geometric_models/__init__.py
jaqpotpy/models/torch_geometric_models/fully_connected_network.py
jaqpotpy/models/torch_geometric_models/graph_attention_network.py
jaqpotpy/models/torch_geometric_models/graph_convolutional_network.py
jaqpotpy/models/torch_geometric_models/graph_sage_network.py
jaqpotpy/models/torch_geometric_models/graph_transformer_network.py
jaqpotpy/models/trainers/__init__.py
jaqpotpy/models/trainers/base/__init__.py
jaqpotpy/models/trainers/base/torch_model_trainer.py
jaqpotpy/models/trainers/binary_trainers/__init__.py
jaqpotpy/models/trainers/binary_trainers/binary_graph_model_trainer.py
jaqpotpy/models/trainers/binary_trainers/binary_model_trainer.py
jaqpotpy/models/trainers/multiclass_trainers/__init__.py
jaqpotpy/models/trainers/multiclass_trainers/multiclass_graph_model_trainer.py
jaqpotpy/models/trainers/multiclass_trainers/multiclass_model_trainer.py
jaqpotpy/models/trainers/regression_trainers/__init__.py
jaqpotpy/models/trainers/regression_trainers/regression_graph_model_trainer.py
jaqpotpy/models/trainers/regression_trainers/regression_model_trainer.py
jaqpotpy/parsers/__init__.py
jaqpotpy/parsers/base_classes.py
jaqpotpy/parsers/mol_parser.py
jaqpotpy/parsers/pdb_parser.py
jaqpotpy/parsers/xyz_parser.py
jaqpotpy/preprocessors/__init__.py
jaqpotpy/preprocessors/custom_one_hot_encoder.py
jaqpotpy/rl/__init__.py
jaqpotpy/rl/abstract.py
jaqpotpy/rl/atom_actions.py
jaqpotpy/rl/rl_envs.py
jaqpotpy/rl/spaces.py
jaqpotpy/schemas/__init__.py
jaqpotpy/schemas/feature.py
jaqpotpy/schemas/library.py
jaqpotpy/schemas/organization.py
jaqpotpy/simulation_kit/__init__.py
jaqpotpy/utils/__init__.py
jaqpotpy/utils/data_utils.py
jaqpotpy/utils/fragment_utils.py
jaqpotpy/utils/geometry_utils.py
jaqpotpy/utils/installed_packages.py
jaqpotpy/utils/molecule_feature_utils.py
jaqpotpy/utils/pdbqt_utils.py
jaqpotpy/utils/pytorch_utils.py
jaqpotpy/utils/rdkit_utils.py
jaqpotpy/utils/seeding.py
jaqpotpy/utils/types.py
jaqpotpy/utils/url_utils.py
run_tests/__init__.py
run_tests/run_tests.py