.authors.yml
.gitignore
.mailmap
AUTHORS.rst
CHANGELOG.rst
LICENSE
README.md
env.yml
mkdocs.yml
plugin.yaml
pyproject.toml
rever.xsh
.github/CODEOWNERS
.github/CODE_OF_CONDUCT.md
.github/PULL_REQUEST_TEMPLATE.md
.github/SECURITY.md
.github/ISSUE_TEMPLATE/1_bug_report.yaml
.github/ISSUE_TEMPLATE/2_refactor.yaml
.github/ISSUE_TEMPLATE/3_documentation.yaml
.github/ISSUE_TEMPLATE/4_featurizer_request.yaml
.github/ISSUE_TEMPLATE/config.yml
.github/workflows/code-check.yml
.github/workflows/doc.yml
.github/workflows/release.yml
.github/workflows/test.yml
docs/benchmark.ipynb
docs/index.md
docs/license.md
docs/usage.md
docs/api/molfeat.calc.md
docs/api/molfeat.plugins.md
docs/api/molfeat.store.md
docs/api/molfeat.trans.base.md
docs/api/molfeat.trans.concat.md
docs/api/molfeat.trans.fp.md
docs/api/molfeat.trans.graph.md
docs/api/molfeat.trans.pretrained.dgl_pretrained.md
docs/api/molfeat.trans.pretrained.fcd.md
docs/api/molfeat.trans.pretrained.graphormer.md
docs/api/molfeat.trans.pretrained.hf_transformers.md
docs/api/molfeat.trans.struct.md
docs/api/molfeat.utils.md
docs/api/molfeat.viz.md
docs/assets/css/custom-molfeat.css
docs/assets/css/custom.css
docs/assets/css/tweak-width.css
docs/assets/js/google-analytics.js
docs/developers/contribute.md
docs/developers/create-plugin.md
docs/developers/register-plugin.md
docs/images/logo-black.png
docs/images/logo-black.svg
docs/images/logo-title.svg
docs/images/logo.png
docs/images/logo.svg
docs/tutorials/add_your_own.ipynb
docs/tutorials/datacache.ipynb
docs/tutorials/graphs.ipynb
docs/tutorials/integrations.ipynb
docs/tutorials/pyg_integration.ipynb
docs/tutorials/save_and_load.ipynb
docs/tutorials/transformer_finetuning.ipynb
docs/tutorials/types_of_featurizers.ipynb
molfeat/__init__.py
molfeat/_version.py
molfeat/viz.py
molfeat.egg-info/PKG-INFO
molfeat.egg-info/SOURCES.txt
molfeat.egg-info/dependency_links.txt
molfeat.egg-info/not-zip-safe
molfeat.egg-info/requires.txt
molfeat.egg-info/top_level.txt
molfeat/calc/__init__.py
molfeat/calc/_atom_bond_features.py
molfeat/calc/_map4.py
molfeat/calc/_mhfp.py
molfeat/calc/atom.py
molfeat/calc/base.py
molfeat/calc/bond.py
molfeat/calc/cats.py
molfeat/calc/descriptors.py
molfeat/calc/fingerprints.py
molfeat/calc/pharmacophore.py
molfeat/calc/shape.py
molfeat/calc/skeys.py
molfeat/calc/tree.py
molfeat/data/__init__.py
molfeat/data/cats_features.fdef
molfeat/data/elements.xz
molfeat/data/elements_completed.xz
molfeat/data/origin.xz
molfeat/data/skey_parameters.csv
molfeat/plugins/__init__.py
molfeat/plugins/entry_point.py
molfeat/plugins/exception.py
molfeat/plugins/factories.py
molfeat/store/__init__.py
molfeat/store/loader.py
molfeat/store/modelcard.py
molfeat/store/modelstore.py
molfeat/trans/__init__.py
molfeat/trans/base.py
molfeat/trans/concat.py
molfeat/trans/fp.py
molfeat/trans/graph/__init__.py
molfeat/trans/graph/adj.py
molfeat/trans/graph/tree.py
molfeat/trans/pretrained/__init__.py
molfeat/trans/pretrained/base.py
molfeat/trans/pretrained/dgl_pretrained.py
molfeat/trans/pretrained/fcd.py
molfeat/trans/pretrained/graphormer.py
molfeat/trans/pretrained/hf_transformers.py
molfeat/trans/struct/__init__.py
molfeat/trans/struct/esm.py
molfeat/trans/struct/prot1D.py
molfeat/utils/__init__.py
molfeat/utils/cache.py
molfeat/utils/commons.py
molfeat/utils/const.py
molfeat/utils/converters.py
molfeat/utils/datatype.py
molfeat/utils/log.py
molfeat/utils/parsing.py
molfeat/utils/pooler.py
molfeat/utils/requires.py
molfeat/utils/state.py
news/TEMPLATE.rst
tests/test_atom_bond_calculator.py
tests/test_descriptors.py
tests/test_fp.py
tests/test_graphs.py
tests/test_pharmacophore.py
tests/test_pretrained.py
tests/test_prot_embed.py
tests/test_state.py
tests/test_utils.py
tests/test_viz.py