.flake8
.gitignore
CHANGELOG.md
CODE_OF_CONDUCT.md
LICENSE
README.md
SECURITY.md
SUPPORT.md
pyproject.toml
setup.py
.github/workflows/ci.yml
molecule_generation/__init__.py
molecule_generation/wrapper.py
molecule_generation.egg-info/PKG-INFO
molecule_generation.egg-info/SOURCES.txt
molecule_generation.egg-info/dependency_links.txt
molecule_generation.egg-info/entry_points.txt
molecule_generation.egg-info/requires.txt
molecule_generation.egg-info/top_level.txt
molecule_generation/chem/__init__.py
molecule_generation/chem/atom_feature_utils.py
molecule_generation/chem/molecule_dataset_utils.py
molecule_generation/chem/motif_utils.py
molecule_generation/chem/rdkit_helpers.py
molecule_generation/chem/topology_features.py
molecule_generation/chem/valence_constraints.py
molecule_generation/cli/__init__.py
molecule_generation/cli/cli.py
molecule_generation/cli/encode.py
molecule_generation/cli/preprocess.py
molecule_generation/cli/sample.py
molecule_generation/cli/train.py
molecule_generation/cli/visualise.py
molecule_generation/dataset/__init__.py
molecule_generation/dataset/in_memory_trace_dataset.py
molecule_generation/dataset/jsonl_abstract_trace_dataset.py
molecule_generation/dataset/jsonl_cgvae_trace_dataset.py
molecule_generation/dataset/jsonl_graph_properties_dataset.py
molecule_generation/dataset/jsonl_moler_trace_dataset.py
molecule_generation/dataset/trace_dataset.py
molecule_generation/dataset/trace_sample.py
molecule_generation/layers/__init__.py
molecule_generation/layers/cgvae_decoder.py
molecule_generation/layers/graph_property_predictor.py
molecule_generation/layers/moler_decoder.py
molecule_generation/models/__init__.py
molecule_generation/models/cgvae.py
molecule_generation/models/graph_multitask_model.py
molecule_generation/models/moler_base_model.py
molecule_generation/models/moler_generator.py
molecule_generation/models/moler_vae.py
molecule_generation/preprocessing/__init__.py
molecule_generation/preprocessing/cgvae_generation_trace.py
molecule_generation/preprocessing/data_conversion_utils.py
molecule_generation/preprocessing/generation_order.py
molecule_generation/preprocessing/graph_sample.py
molecule_generation/preprocessing/moler_generation_trace.py
molecule_generation/preprocessing/preprocess.py
molecule_generation/test/__init__.py
molecule_generation/test/dataset/test_jsonl_cgvae_trace_dataset_preprocessing.py
molecule_generation/test/dataset/test_jsonl_moler_trace_dataset_preprocessing.py
molecule_generation/test/integration/test_data_moler_integration.py
molecule_generation/test/layers/test_cgvae_decoder.py
molecule_generation/test/layers/test_moler_decoder.py
molecule_generation/test/models/test_gnn_vae.py
molecule_generation/test/models/test_moler_vae.py
molecule_generation/test/preprocessing/test_data_conversion_utils.py
molecule_generation/test/preprocessing/test_generate_test_dataset.py
molecule_generation/test/preprocessing/test_generation_trace.py
molecule_generation/test/test_datasets/10_test_smiles.smiles
molecule_generation/test/test_datasets/__init__.py
molecule_generation/test/test_datasets/generate_test_dataset.py
molecule_generation/test/test_datasets/cgvae_traces/metadata.pkl.gz
molecule_generation/test/test_datasets/cgvae_traces/test_0/test_0.pkl.gz
molecule_generation/test/test_datasets/cgvae_traces/train_0/train_0.pkl.gz
molecule_generation/test/test_datasets/cgvae_traces/valid_0/valid_0.pkl.gz
molecule_generation/test/test_datasets/moler_traces/metadata.pkl.gz
molecule_generation/test/test_datasets/moler_traces/test_0/test_0.pkl.gz
molecule_generation/test/test_datasets/moler_traces/train_0/train_0.pkl.gz
molecule_generation/test/test_datasets/moler_traces/valid_0/valid_0.pkl.gz
molecule_generation/test/utils/test_beam_utils.py
molecule_generation/test/utils/test_decoder_batching.py
molecule_generation/test/utils/test_motif_utils.py
molecule_generation/test/utils/test_topology_constraints.py
molecule_generation/test/utils/test_valence_constraints.py
molecule_generation/utils/__init__.py
molecule_generation/utils/beam_utils.py
molecule_generation/utils/cgvae_visualisation_utils.py
molecule_generation/utils/cli_utils.py
molecule_generation/utils/data_utils.py
molecule_generation/utils/decoder_batching.py
molecule_generation/utils/epoch_metrics_logger.py
molecule_generation/utils/model_utils.py
molecule_generation/utils/moler_decoding_utils.py
molecule_generation/utils/moler_inference_server.py
molecule_generation/utils/moler_visualisation_utils.py
molecule_generation/utils/multiprocessing_utils.py
molecule_generation/utils/preprocessing_utils.py
molecule_generation/utils/property_models.py
molecule_generation/utils/sequential_worker_pool.py
molecule_generation/utils/sharded_data_reader.py
molecule_generation/utils/training_utils.py
molecule_generation/visualisation/__init__.py
molecule_generation/visualisation/cgvae_visualiser_cli.py
molecule_generation/visualisation/cgvae_visualiser_html.py
molecule_generation/visualisation/moler_visualiser_cli.py
molecule_generation/visualisation/moler_visualiser_html.py