LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
agave_chem/__init__.py
agave_chem/main.py
agave_chem.egg-info/PKG-INFO
agave_chem.egg-info/SOURCES.txt
agave_chem.egg-info/dependency_links.txt
agave_chem.egg-info/not-zip-safe
agave_chem.egg-info/requires.txt
agave_chem.egg-info/top_level.txt
agave_chem/datafiles/__init__.py
agave_chem/datafiles/models/__init__.py
agave_chem/datafiles/models/supervised_albert_model/__init__.py
agave_chem/datafiles/models/supervised_albert_model/config.json
agave_chem/datafiles/models/supervised_albert_model/model.safetensors
agave_chem/datafiles/models/supervised_albert_model/supervised_albert_model.pt
agave_chem/datafiles/smirks_patterns/__init__.py
agave_chem/datafiles/smirks_patterns/smirks_patterns_with_children.json
agave_chem/mappers/__init__.py
agave_chem/mappers/data_classes.py
agave_chem/mappers/reaction_mapper.py
agave_chem/mappers/types.py
agave_chem/mappers/identical_fragments/__init__.py
agave_chem/mappers/identical_fragments/identical_fragment_mapper.py
agave_chem/mappers/mcs/__init__.py
agave_chem/mappers/mcs/mcs_mapper.py
agave_chem/mappers/neural/__init__.py
agave_chem/mappers/neural/constants.py
agave_chem/mappers/neural/model.py
agave_chem/mappers/neural/neural_mapper.py
agave_chem/mappers/neural/tokenizer.py
agave_chem/mappers/template/__init__.py
agave_chem/mappers/template/template_mapper.py
agave_chem/scoring/__init__.py
agave_chem/scoring/scoring.py
agave_chem/utils/__init__.py
agave_chem/utils/chem_utils.py
agave_chem/utils/constants.py
agave_chem/utils/graph_utils.py
agave_chem/utils/logging_config.py
tests/integration/test_mcs_mapper_integration.py
tests/integration/test_template_mapper_integration.py
tests/unit/test_graph_utils_unit.py
tests/unit/test_identical_fragment_mapper_unit.py
tests/unit/test_mcs_mapper_unit.py
workflows/benchmarking/benchmark.py
workflows/model_training_scripts/albert_mapper_supervised_training.py
workflows/model_training_scripts/albert_mapper_unuspervised_training.py
workflows/model_training_scripts/layer_head_identification.py
workflows/model_training_scripts/supervised_training.py
workflows/model_training_scripts/unsupervised_training.py
workflows/template_processing/generate_child_smarts_from_smirks.py
workflows/template_processing/generate_nucleophilic_substitution_reactions.py
workflows/training_data_generation/map_reactions.py