SynUtils
Utils for synthesis planning
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- build-doc.yml
- publish-package.yml
- test-and-lint.yml
- graph.pkl.gz
- mech.json.gz
- data_embedding.npz
- smart.json.gz
- test.pkl.gz
- conf.py
- getting_started.rst
- index.rst
- __init__.py
- __init__.py
- synutils.png
- __init__.py
- aam_validator.py
- inference.py
- its_builder.py
- its_construction.py
- misc.py
- normalize_aam.py
- partial_expand.py
- __init__.py
- fp_calculator.py
- smiles_featurizer.py
- transformation_fp.py
- __init__.py
- standardize.py
- __init__.py
- balance_check.py
- cleanning.py
- deionize.py
- neutralize.py
- reagent.py
- resolve_issue.py
- standardize.py
- tautomerize.py
- __init__.py
- __init__.py
- batch_cluster.py
- graph_cluster.py
- __init__.py
- graph_descriptors.py
- graph_signature.py
- __init__.py
- graph_fps.py
- hash_fps.py
- morgan_fps.py
- path_fps.py
- __init__.py
- morphism.py
- parse_rule.py
- __init__.py
- core_engine.py
- multi_step.py
- multi_step_aam.py
- reagent.py
- rule_apply.py
- __init__.py
- __init__.py
- chemical_conversion.py
- dg_to_gml.py
- gml_to_nx.py
- graph_to_mol.py
- isomorphism.py
- mol_to_graph.py
- nx_to_gml.py
- smi_to_graph.py
- smi_to_id.py
- __init__.py
- data_type.py
- debug.py
- __init__.py
- data_split.py
- random_split.py
- rc_split.py
- stratified_reduction_partition.py
- stratified_split.py
- __init__.py
- chemical_graph_visualizer.py
- chemical_reaction_visualizer.py
- chemical_space.py
- embedding.py
- graph_visualizer.py
- pdf_writer.py
- rsmi_to_fig.py
- __init__.py
- misc.py
- __init__.py
- test_aam_validator.py
- test_inference.py
- test_its_construction.py
- test_normalize_aam.py
- test_partial_expand.py
- __init__.py
- test_fp_calculator.py
- test_smiles_featurizer.py
- test_transformation_fp.py
- __init__.py
- test_standardize.py
- __init__.py
- test_balance_checker.py
- test_cleanning.py
- test_deionize.py
- test_neutralize.py
- test_reagent.py
- test_standardize.py
- test_tautomerize.py
- __init__.py
- __init__.py
- test_batch_cluster.py
- test_graph_cluster.py
- __init__.py
- test_graph_descriptors.py
- test_graph_signature.py
- __init__.py
- test_graph_fps.py
- test_hash_fps.py
- test_morgan_fps.py
- test_path_fps.py
- __init__.py
- test_morphism.py
- test_parse_rule.py
- __init__.py
- test_core_engine.py
- test_multi_step.py
- test_multiple_step_aam.py
- test_reagent.py
- __init__.py
- __init__.py
- test_chemical_conversion.py
- test_gml_to_nx.py
- test_graph_to_mol.py
- test_mol_to_graph.py
- test_nx_to_gml.py
- __init__.py
- __init__.py
- test_data_split.py
- test_random_split.py
- test_rc_split.py
- test_stratified_reduction_split.py
- test_stratified_split.py
- __init__.py
- test_embedding.py
- __init__.py
- test_misc.py
- .coverage
- .gitignore
- CHANGELOG.md
- LICENSE
- lint.sh
- make.bat
- Makefile
- pyproject.toml
- pytest.sh
- README.md
- requirements.txt
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