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mkdocs.yml
pyproject.toml
.github/CODEOWNERS
.github/CODE_OF_CONDUCT.md
.github/PULL_REQUEST_TEMPLATE.md
.github/workflows/code-check.yml
.github/workflows/doc.yml
.github/workflows/release.yml
.github/workflows/test.yml
docs/cli.md
docs/index.md
docs/_assets/mathjax.js
docs/_assets/css/custom.css
docs/_assets/css/tweak-width.css
docs/api/medchem.catalogs.md
docs/api/medchem.complexity.md
docs/api/medchem.constraints.md
docs/api/medchem.functional.md
docs/api/medchem.groups.md
docs/api/medchem.query.md
docs/api/medchem.rules.md
docs/api/medchem.structural.md
docs/api/medchem.utils.md
docs/images/logo.png
docs/images/logo.svg
docs/tutorials/Basic_Concepts.ipynb
docs/tutorials/Catalogs.ipynb
docs/tutorials/Chemical_Groups.ipynb
docs/tutorials/Constraints_Filtering.ipynb
docs/tutorials/Functional_API.ipynb
docs/tutorials/Medchem_Query_Language.ipynb
docs/tutorials/Medchem_Rules.ipynb
docs/tutorials/Molecular_Complexity.ipynb
docs/tutorials/Structural_Filters.ipynb
docs/tutorials/data/Drug_Prodrug_pairs.csv
docs/tutorials/data/chembl_approved_drugs.parquet
medchem/__init__.py
medchem/_version.py
medchem/cli.py
medchem/constraints.py
medchem.egg-info/PKG-INFO
medchem.egg-info/SOURCES.txt
medchem.egg-info/dependency_links.txt
medchem.egg-info/entry_points.txt
medchem.egg-info/requires.txt
medchem.egg-info/top_level.txt
medchem/catalogs/__init__.py
medchem/catalogs/_catalogs.py
medchem/complexity/__init__.py
medchem/complexity/_calc.py
medchem/complexity/_filter.py
medchem/data/__init__.py
medchem/data/bredt.csv
medchem/data/chemical_groups.csv
medchem/data/common_alerts_collection.csv
medchem/data/grammar.lark
medchem/data/graph.csv
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medchem/data/nibr.csv
medchem/data/smarts_bank.csv
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medchem/data/charge_assigner/__init__.py
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medchem/data/charge_assigner/aliphatic_amine_restricted.qry
medchem/data/charge_assigner/amidine.qry
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medchem/data/charge_assigner/carboxylic_acid.qry
medchem/data/charge_assigner/guanidine.qry
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medchem/query/_parser.py
medchem/rules/__init__.py
medchem/rules/_rule_filter.py
medchem/rules/_utils.py
medchem/rules/basic_rules.py
medchem/structural/__init__.py
medchem/structural/_common.py
medchem/structural/_nibr.py
medchem/structural/lilly_demerits/__init__.py
medchem/structural/lilly_demerits/_demerits.py
medchem/structural/lilly_demerits/_lilly.py
medchem/utils/__init__.py
medchem/utils/func.py
medchem/utils/graph.py
medchem/utils/loader.py
medchem/utils/smarts.py
notebooks/Get_ChEMBL_Approved_Drugs.ipynb
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