MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
assets/datasets/graph_emolfrag_all_dude_data.pkl
assets/datasets/graph_emolfrag_test_pen_data.pkl
assets/datasets/graph_emolfrag_train_non_pen_data.pkl
assets/seq_actions/smiles_actions.pkl
assets/seq_actions/smiles_actions_with_explicit_Hs.pkl
ederiv2.egg-info/PKG-INFO
ederiv2.egg-info/SOURCES.txt
ederiv2.egg-info/dependency_links.txt
ederiv2.egg-info/entry_points.txt
ederiv2.egg-info/requires.txt
ederiv2.egg-info/top_level.txt
src/__init__.py
src/cli.py
src/chem_handlers/__init__.py
src/chem_handlers/mol_handler.py
src/chem_handlers/mol_in_sdf.sdf
src/chem_handlers/smiles_handler.py
src/input_tools/__init__.py
src/input_tools/gvae/__init__.py
src/input_tools/gvae/data_generator.py
src/input_tools/transformers/__init__.py
src/input_tools/transformers/action_gen.py
src/input_tools/transformers/mol_translator.py
src/input_tools/transformers/vocab_builder.py
src/nn_tools/__init__.py
src/nn_tools/auxiliary/batch.py
src/nn_tools/inference/__init__.py
src/nn_tools/inference/model_inference.py
src/nn_tools/loss/__init__.py
src/nn_tools/loss/loss_calculator.py
src/nn_tools/models/__init__.py
src/nn_tools/models/gvae/__init__.py
src/nn_tools/models/transformer/__init__.py
src/nn_tools/models/transformer/mol_transformer.py
src/nn_tools/models/transformer/utils.py
src/nn_tools/trainers/__init__.py
src/nn_tools/trainers/nn_trainer.py
src/optm_tools/__init__.py
src/optm_tools/optm_interface.py
src/optm_tools/obj_funs/__init__.py
src/optm_tools/strategies/meta-heuristic/ga/__init__.py
src/optm_tools/strategies/meta-heuristic/ga/ga.py
src/output_tools/__init__.py
src/output_tools/save_run.py
src/sys_tools/__init__.py
src/sys_tools/model_analyze.py