LICENSE
README.md
setup.py
jaqpotpy/__init__.py
jaqpotpy/base_client.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/chempot_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/login.py
jaqpotpy/api/model_to_b64encoding.py
jaqpotpy/api/models_api.py
jaqpotpy/api/task_api.py
jaqpotpy/api/types/__init__.py
jaqpotpy/api/types/client.py
jaqpotpy/api/types/errors.py
jaqpotpy/api/types/types.py
jaqpotpy/api/types/api/__init__.py
jaqpotpy/api/types/api/dataset/__init__.py
jaqpotpy/api/types/api/dataset/get_dataset_by_id.py
jaqpotpy/api/types/api/feature/__init__.py
jaqpotpy/api/types/api/feature/partially_update_model_feature.py
jaqpotpy/api/types/api/model/__init__.py
jaqpotpy/api/types/api/model/create_model.py
jaqpotpy/api/types/api/model/get_legacy_model_by_id.py
jaqpotpy/api/types/api/model/get_model_by_id.py
jaqpotpy/api/types/api/model/get_models.py
jaqpotpy/api/types/api/model/get_shared_models.py
jaqpotpy/api/types/api/model/partially_update_model.py
jaqpotpy/api/types/api/model/predict_with_model.py
jaqpotpy/api/types/api/model/predict_with_model_csv.py
jaqpotpy/api/types/api/model/search_models.py
jaqpotpy/api/types/api/organization/__init__.py
jaqpotpy/api/types/api/organization/create_organization.py
jaqpotpy/api/types/api/organization/get_all_organizations.py
jaqpotpy/api/types/api/organization/get_all_organizations_by_user.py
jaqpotpy/api/types/api/organization/get_organization_by_name.py
jaqpotpy/api/types/api/organization/update_organization.py
jaqpotpy/api/types/api/organization_invitation/__init__.py
jaqpotpy/api/types/api/organization_invitation/create_invitations.py
jaqpotpy/api/types/api/organization_invitation/get_all_invitations.py
jaqpotpy/api/types/api/organization_invitation/get_invitation.py
jaqpotpy/api/types/api/organization_invitation/update_invitation.py
jaqpotpy/api/types/models/__init__.py
jaqpotpy/api/types/models/create_invitations_body.py
jaqpotpy/api/types/models/dataset.py
jaqpotpy/api/types/models/dataset_csv.py
jaqpotpy/api/types/models/dataset_csv_status.py
jaqpotpy/api/types/models/dataset_entry_type.py
jaqpotpy/api/types/models/dataset_status.py
jaqpotpy/api/types/models/dataset_type.py
jaqpotpy/api/types/models/error_code.py
jaqpotpy/api/types/models/error_response.py
jaqpotpy/api/types/models/feature.py
jaqpotpy/api/types/models/feature_feature_dependency.py
jaqpotpy/api/types/models/feature_meta.py
jaqpotpy/api/types/models/feature_meta_additional_property.py
jaqpotpy/api/types/models/feature_type.py
jaqpotpy/api/types/models/get_models_response_200.py
jaqpotpy/api/types/models/get_shared_models_response_200.py
jaqpotpy/api/types/models/library.py
jaqpotpy/api/types/models/model.py
jaqpotpy/api/types/models/model_meta.py
jaqpotpy/api/types/models/model_meta_additional_property.py
jaqpotpy/api/types/models/model_type.py
jaqpotpy/api/types/models/model_visibility.py
jaqpotpy/api/types/models/organization.py
jaqpotpy/api/types/models/organization_invitation.py
jaqpotpy/api/types/models/organization_invitation_status.py
jaqpotpy/api/types/models/organization_visibility.py
jaqpotpy/api/types/models/partially_update_model_body.py
jaqpotpy/api/types/models/partially_update_model_feature_body.py
jaqpotpy/api/types/models/search_models_response_200.py
jaqpotpy/api/types/models/user.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/dataset_base_old.py
jaqpotpy/datasets/graph_pyg_dataset.py
jaqpotpy/datasets/image_datasets.py
jaqpotpy/datasets/material_datasets.py
jaqpotpy/datasets/molecular_datasets.py
jaqpotpy/datasets/molecular_datasets_old.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.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/jaqpotpy_tests/__init__.py
jaqpotpy/jaqpotpy_tests/jaqpotpy_test.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/torch.py
jaqpotpy/models/torch_geometric.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_models/__init__.py
jaqpotpy/models/torch_models/torch.py
jaqpotpy/models/torch_models/torch_geometric.py
jaqpotpy/models/torch_models/torch_vision.py
jaqpotpy/models/trainers/__init__.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/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/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
run_tests/__init__.py
run_tests/run_tests.py