.gitignore
.pre-commit-config.yaml
CHANGELOG.md
CODE_OF_CONDUCT.md
DEVELOPMENT.md
LICENSE
README.md
SECURITY.md
SUPPORT.md
environment.yml
pyproject.toml
.github/workflows/ci.yml
.github/workflows/release.yml
retrochimera/README.md
retrochimera/__init__.py
retrochimera/py.typed
retrochimera.egg-info/PKG-INFO
retrochimera.egg-info/SOURCES.txt
retrochimera.egg-info/dependency_links.txt
retrochimera.egg-info/requires.txt
retrochimera.egg-info/top_level.txt
retrochimera/chem/__init__.py
retrochimera/chem/descriptors.py
retrochimera/chem/fixing.py
retrochimera/chem/rewrite.py
retrochimera/chem/rule_application_server.py
retrochimera/chem/rules.py
retrochimera/chem/utils.py
retrochimera/cli/__init__.py
retrochimera/cli/augment_rsmiles.py
retrochimera/cli/build_tokenizer.py
retrochimera/cli/deduplicate_dataset.py
retrochimera/cli/eval.py
retrochimera/cli/extract_templates.py
retrochimera/cli/optimize_ensembles.py
retrochimera/cli/preprocess.py
retrochimera/cli/run_search.py
retrochimera/cli/split_dataset.py
retrochimera/cli/train.py
retrochimera/cli/config/pistachio/smiles_transformer.yaml
retrochimera/cli/config/pistachio/template_classification_chem.yaml
retrochimera/cli/config/pistachio/template_classification_gnn.yaml
retrochimera/cli/config/pistachio/template_localization.yaml
retrochimera/cli/config/uspto_50k/smiles_transformer.yaml
retrochimera/cli/config/uspto_50k/template_classification_chem.yaml
retrochimera/cli/config/uspto_50k/template_classification_gnn.yaml
retrochimera/cli/config/uspto_50k/template_localization.yaml
retrochimera/cli/config/uspto_full/smiles_transformer.yaml
retrochimera/cli/config/uspto_full/template_classification_chem.yaml
retrochimera/cli/config/uspto_full/template_localization.yaml
retrochimera/data/__init__.py
retrochimera/data/dataset.py
retrochimera/data/processed_dataset.py
retrochimera/data/processing.py
retrochimera/data/smiles_reaction_sample.py
retrochimera/data/smiles_tokenizer.py
retrochimera/data/template_reaction_sample.py
retrochimera/data/utils.py
retrochimera/data/preprocessing/__init__.py
retrochimera/data/preprocessing/smiles_transformer.py
retrochimera/data/preprocessing/template_classification.py
retrochimera/data/preprocessing/template_localization.py
retrochimera/dgllife/README.md
retrochimera/dgllife/__init__.py
retrochimera/dgllife/featurizers.py
retrochimera/encoders/__init__.py
retrochimera/encoders/base.py
retrochimera/encoders/chem.py
retrochimera/encoders/configs.py
retrochimera/encoders/featurizers.py
retrochimera/encoders/gnn.py
retrochimera/inference/__init__.py
retrochimera/inference/retrochimera.py
retrochimera/inference/smiles_transformer.py
retrochimera/inference/smiles_transformer_forward.py
retrochimera/inference/template_classification.py
retrochimera/inference/template_localization.py
retrochimera/layers/__init__.py
retrochimera/layers/aggregation.py
retrochimera/layers/mlp.py
retrochimera/layers/normalization.py
retrochimera/models/__init__.py
retrochimera/models/lightning.py
retrochimera/models/smiles_transformer.py
retrochimera/models/template_classification.py
retrochimera/models/template_localization.py
retrochimera/opennmt/README.md
retrochimera/opennmt/__init__.py
retrochimera/opennmt/decode/__init__.py
retrochimera/opennmt/decode/beam_search.py
retrochimera/opennmt/decode/decoder_strategy.py
retrochimera/opennmt/decode/translator.py
retrochimera/opennmt/modules/__init__.py
retrochimera/opennmt/modules/alibi_position_bias.py
retrochimera/opennmt/modules/average_attention.py
retrochimera/opennmt/modules/moe.py
retrochimera/opennmt/modules/multi_head_attention.py
retrochimera/opennmt/modules/position_ffn.py
retrochimera/opennmt/modules/rmsnorm.py
retrochimera/opennmt/modules/transformer_decoder.py
retrochimera/opennmt/modules/transformer_encoder.py
retrochimera/utils/__init__.py
retrochimera/utils/logging.py
retrochimera/utils/misc.py
retrochimera/utils/pytorch.py
retrochimera/utils/pytorch_lightning.py
retrochimera/utils/root_aligned.py
retrochimera/utils/root_aligned_score.py
retrochimera/utils/training.py
tests/__init__.py
tests/conftest.py
tests/chem/__init__.py
tests/chem/test_descriptors.py
tests/chem/test_fixing.py
tests/chem/test_rewrite.py
tests/chem/test_rule_application_server.py
tests/chem/test_rulebase.py
tests/chem/test_rules.py
tests/chem/test_rxns.smiles
tests/chem/test_template_extraction.py
tests/chem/test_utils.py
tests/data/__init__.py
tests/data/test_dataset.py
tests/data/test_processing.py
tests/data/preprocesing/__init__.py
tests/data/preprocesing/test_preprocess.py
tests/encoders/__init__.py
tests/encoders/test_encoders.py
tests/encoders/test_featurizers.py
tests/integration/__init__.py
tests/integration/conftest.py
tests/integration/test_integration.py
tests/models/__init__.py
tests/models/test_train_e2e.py
tests/testdata/guacamol_100_smiles.txt
tests/testdata/uspto_reactions.smi