README.md
setup.cfg
setup.py
deepchem/__init__.py
deepchem.egg-info/PKG-INFO
deepchem.egg-info/SOURCES.txt
deepchem.egg-info/dependency_links.txt
deepchem.egg-info/requires.txt
deepchem.egg-info/top_level.txt
deepchem/data/__init__.py
deepchem/data/data_loader.py
deepchem/data/datasets.py
deepchem/data/pytorch_datasets.py
deepchem/data/supports.py
deepchem/dock/__init__.py
deepchem/dock/binding_pocket.py
deepchem/dock/docking.py
deepchem/dock/pose_generation.py
deepchem/dock/pose_scoring.py
deepchem/feat/__init__.py
deepchem/feat/atomic_conformation.py
deepchem/feat/base_classes.py
deepchem/feat/binding_pocket_features.py
deepchem/feat/graph_data.py
deepchem/feat/graph_features.py
deepchem/feat/mol_graphs.py
deepchem/feat/smiles_tokenizer.py
deepchem/feat/complex_featurizers/__init__.py
deepchem/feat/complex_featurizers/complex_atomic_coordinates.py
deepchem/feat/complex_featurizers/contact_fingerprints.py
deepchem/feat/complex_featurizers/grid_featurizers.py
deepchem/feat/complex_featurizers/rdkit_grid_featurizer.py
deepchem/feat/complex_featurizers/splif_fingerprints.py
deepchem/feat/material_featurizers/__init__.py
deepchem/feat/material_featurizers/cgcnn_featurizer.py
deepchem/feat/material_featurizers/element_property_fingerprint.py
deepchem/feat/material_featurizers/elemnet_featurizer.py
deepchem/feat/material_featurizers/sine_coulomb_matrix.py
deepchem/feat/molecule_featurizers/__init__.py
deepchem/feat/molecule_featurizers/atomic_coordinates.py
deepchem/feat/molecule_featurizers/bp_symmetry_function_input.py
deepchem/feat/molecule_featurizers/circular_fingerprint.py
deepchem/feat/molecule_featurizers/coulomb_matrices.py
deepchem/feat/molecule_featurizers/maccs_keys_fingerprint.py
deepchem/feat/molecule_featurizers/mol2vec_fingerprint.py
deepchem/feat/molecule_featurizers/mol_graph_conv_featurizer.py
deepchem/feat/molecule_featurizers/molgan_featurizer.py
deepchem/feat/molecule_featurizers/mordred_descriptors.py
deepchem/feat/molecule_featurizers/one_hot_featurizer.py
deepchem/feat/molecule_featurizers/pubchem_fingerprint.py
deepchem/feat/molecule_featurizers/raw_featurizer.py
deepchem/feat/molecule_featurizers/rdkit_descriptors.py
deepchem/feat/molecule_featurizers/smiles_to_image.py
deepchem/feat/molecule_featurizers/smiles_to_seq.py
deepchem/hyper/__init__.py
deepchem/hyper/base_classes.py
deepchem/hyper/gaussian_process.py
deepchem/hyper/grid_search.py
deepchem/metalearning/__init__.py
deepchem/metalearning/maml.py
deepchem/metrics/__init__.py
deepchem/metrics/genomic_metrics.py
deepchem/metrics/metric.py
deepchem/metrics/score_function.py
deepchem/models/IRV.py
deepchem/models/__init__.py
deepchem/models/atomic_conv.py
deepchem/models/callbacks.py
deepchem/models/chemnet_layers.py
deepchem/models/chemnet_models.py
deepchem/models/cnn.py
deepchem/models/fcnet.py
deepchem/models/gan.py
deepchem/models/graph_models.py
deepchem/models/keras_model.py
deepchem/models/layers.py
deepchem/models/losses.py
deepchem/models/models.py
deepchem/models/multitask.py
deepchem/models/normalizing_flows.py
deepchem/models/optimizers.py
deepchem/models/progressive_multitask.py
deepchem/models/robust_multitask.py
deepchem/models/scscore.py
deepchem/models/seqtoseq.py
deepchem/models/text_cnn.py
deepchem/models/gbdt_models/__init__.py
deepchem/models/gbdt_models/gbdt_model.py
deepchem/models/sklearn_models/__init__.py
deepchem/models/sklearn_models/sklearn_model.py
deepchem/models/torch_models/__init__.py
deepchem/models/torch_models/attentivefp.py
deepchem/models/torch_models/cgcnn.py
deepchem/models/torch_models/gat.py
deepchem/models/torch_models/gcn.py
deepchem/models/torch_models/mpnn.py
deepchem/models/torch_models/torch_model.py
deepchem/molnet/__init__.py
deepchem/molnet/check_availability.py
deepchem/molnet/defaults.py
deepchem/molnet/dnasim.py
deepchem/molnet/preset_hyper_parameters.py
deepchem/molnet/run_benchmark.py
deepchem/molnet/run_benchmark_low_data.py
deepchem/molnet/run_benchmark_models.py
deepchem/molnet/load_function/__init__.py
deepchem/molnet/load_function/bace_datasets.py
deepchem/molnet/load_function/bace_features.py
deepchem/molnet/load_function/bbbc_datasets.py
deepchem/molnet/load_function/bbbp_datasets.py
deepchem/molnet/load_function/cell_counting_datasets.py
deepchem/molnet/load_function/chembl25_datasets.py
deepchem/molnet/load_function/chembl_datasets.py
deepchem/molnet/load_function/chembl_tasks.py
deepchem/molnet/load_function/clearance_datasets.py
deepchem/molnet/load_function/clintox_datasets.py
deepchem/molnet/load_function/delaney_datasets.py
deepchem/molnet/load_function/factors_datasets.py
deepchem/molnet/load_function/hiv_datasets.py
deepchem/molnet/load_function/hopv_datasets.py
deepchem/molnet/load_function/hppb_datasets.py
deepchem/molnet/load_function/kaggle_datasets.py
deepchem/molnet/load_function/kaggle_features.py
deepchem/molnet/load_function/kinase_datasets.py
deepchem/molnet/load_function/lipo_datasets.py
deepchem/molnet/load_function/load_dataset_template.py
deepchem/molnet/load_function/molnet_loader.py
deepchem/molnet/load_function/muv_datasets.py
deepchem/molnet/load_function/nci_datasets.py
deepchem/molnet/load_function/pcba_datasets.py
deepchem/molnet/load_function/pdbbind_datasets.py
deepchem/molnet/load_function/ppb_datasets.py
deepchem/molnet/load_function/qm7_datasets.py
deepchem/molnet/load_function/qm8_datasets.py
deepchem/molnet/load_function/qm9_datasets.py
deepchem/molnet/load_function/sampl_datasets.py
deepchem/molnet/load_function/sider_datasets.py
deepchem/molnet/load_function/sweetlead_datasets.py
deepchem/molnet/load_function/thermosol_datasets.py
deepchem/molnet/load_function/tox21_datasets.py
deepchem/molnet/load_function/toxcast_datasets.py
deepchem/molnet/load_function/uspto_datasets.py
deepchem/molnet/load_function/uv_datasets.py
deepchem/molnet/load_function/uv_tasks.py
deepchem/molnet/load_function/zinc15_datasets.py
deepchem/molnet/load_function/material_datasets/__init__.py
deepchem/molnet/load_function/material_datasets/load_bandgap.py
deepchem/molnet/load_function/material_datasets/load_mp_formation_energy.py
deepchem/molnet/load_function/material_datasets/load_mp_metallicity.py
deepchem/molnet/load_function/material_datasets/load_perovskite.py
deepchem/rl/__init__.py
deepchem/rl/a2c.py
deepchem/rl/ppo.py
deepchem/rl/envs/__init__.py
deepchem/rl/envs/test_tictactoe.py
deepchem/rl/envs/tictactoe.py
deepchem/splits/__init__.py
deepchem/splits/splitters.py
deepchem/splits/task_splitter.py
deepchem/trans/__init__.py
deepchem/trans/duplicate.py
deepchem/trans/transformers.py
deepchem/utils/__init__.py
deepchem/utils/conformers.py
deepchem/utils/coordinate_box_utils.py
deepchem/utils/data_utils.py
deepchem/utils/debug_utils.py
deepchem/utils/evaluate.py
deepchem/utils/fragment_utils.py
deepchem/utils/genomics_utils.py
deepchem/utils/geometry_utils.py
deepchem/utils/hash_utils.py
deepchem/utils/molecule_feature_utils.py
deepchem/utils/noncovalent_utils.py
deepchem/utils/pdbqt_utils.py
deepchem/utils/rdkit_utils.py
deepchem/utils/save.py
deepchem/utils/typing.py
deepchem/utils/vina_utils.py
deepchem/utils/voxel_utils.py
deepchem/utils/test/__init__.py
deepchem/utils/test/test_coordinate_box_utils.py
deepchem/utils/test/test_evaluate.py
deepchem/utils/test/test_fragment_utils.py
deepchem/utils/test/test_generator_evaluator.py
deepchem/utils/test/test_genomics_utils.py
deepchem/utils/test/test_geometry_utils.py
deepchem/utils/test/test_hash_utils.py
deepchem/utils/test/test_molecule_feature_utils.py
deepchem/utils/test/test_noncovalent_utils.py
deepchem/utils/test/test_pdbqt_utils.py
deepchem/utils/test/test_rdkit_utils.py
deepchem/utils/test/test_vina_utils.py
deepchem/utils/test/test_voxel_utils.py