.gitignore
.readthedocs.yaml
LICENSE.txt
README.md
changelog
conda_env.yml
mkdocs.yml
pyproject.toml
setup.cfg
setup.py
crem/__init__.py
crem/_version.py
crem/arg_types.py
crem/crem.py
crem/db.py
crem/frag_to_env_mp.py
crem/fragmentation.py
crem/functions.py
crem/guacamol_crem_test.py
crem/import_env_to_db.py
crem/mol_context.py
crem/reconstruct.py
crem/ring_fragments.py
crem/utils.py
crem.egg-info/PKG-INFO
crem.egg-info/SOURCES.txt
crem.egg-info/dependency_links.txt
crem.egg-info/entry_points.txt
crem.egg-info/requires.txt
crem.egg-info/top_level.txt
crem/scripts/crem_create_frag_db.sh
crem/scripts/crem_mutate_cycle.py
crem/scripts/crem_mutate_path.py
crem/scripts/crem_reconstruct.py
crem/scripts/cremdb_add_prop.py
crem/scripts/cremdb_convert.py
crem/scripts/cremdb_create.py
crem/scripts/cremdb_estimate_space.py
crem/scripts/cremdb_fragment_overlap.py
crem/scripts/cremdb_get_set_names.py
crem/scripts/cremdb_merge.py
docs/concepts.md
docs/index.md
docs/requirements.txt
docs/about/benchmarks.md
docs/about/citation.md
docs/about/limitations.md
docs/assets/crem-icon-white.svg
docs/assets/crem-icon.svg
docs/assets/crem-logo-white.svg
docs/assets/crem-logo.svg
docs/assets/db_v0.png
docs/assets/db_v1.png
docs/fragment-databases/build-v0.md
docs/fragment-databases/build-v1.md
docs/fragment-databases/convert.md
docs/fragment-databases/fragment-sets.md
docs/fragment-databases/properties.md
docs/fragment-databases/schema.md
docs/getting-started/installation.md
docs/getting-started/quickstart.md
docs/operations/advanced-selection.md
docs/operations/enumeration.md
docs/operations/make-cycle.md
docs/operations/multiprocessing.md
docs/operations/mutate-grow-link.md
docs/operations/two-step-replacements.md
docs/reference/cli.md
docs/reference/crem.md
docs/reference/db.md
docs/reference/utils.md
docs/styles/extra.css
example/CHEMBL231.smi
example/crem_example.ipynb
example/crem_ml.ipynb
tests/conftest.py
tests/test_crem_mutate_cycle_script.py
tests/test_cremdb_fragment_overlap.py
tests/test_db_api.py
tests/test_db_creation.py
tests/test_generation.py
tests/test_mol_context.py
tests/test_reconstruct.py
tests/test_reproducibility.py
tests/data/ring_closures.smi