.authors.yml
.gitignore
.mailmap
AUTHORS.rst
CHANGELOG.rst
LICENSE
README.md
codecov.yml
env.yml
mkdocs.yml
pyproject.toml
rever.xsh
.devcontainer/Dockerfile
.devcontainer/bashrc
.devcontainer/devcontainer.json
.github/CODEOWNERS
.github/CODE_OF_CONDUCT.md
.github/CONTRIBUTING.md
.github/PULL_REQUEST_TEMPLATE.md
.github/SECURITY.md
.github/workflows/code-check.yml
.github/workflows/doc.yml
.github/workflows/release.yml
.github/workflows/test.yml
binder/environment.yml
binder/postBuild
datamol/__init__.py
datamol/_sanifix4.py
datamol/_version.py
datamol/align.py
datamol/cluster.py
datamol/convert.py
datamol/data.py
datamol/fp.py
datamol/graph.py
datamol/io.py
datamol/log.py
datamol/mcs.py
datamol/mol.py
datamol/molar.py
datamol/similarity.py
datamol/types.py
datamol.egg-info/PKG-INFO
datamol.egg-info/SOURCES.txt
datamol.egg-info/dependency_links.txt
datamol.egg-info/requires.txt
datamol.egg-info/top_level.txt
datamol/conformers/__init__.py
datamol/conformers/_conformers.py
datamol/conformers/_features.py
datamol/data/cdk2.sdf
datamol/data/freesolv.csv
datamol/data/reactions.json
datamol/data/solubility.test.sdf
datamol/data/solubility.train.sdf
datamol/descriptors/__init__.py
datamol/descriptors/compute.py
datamol/descriptors/descriptors.py
datamol/fragment/__init__.py
datamol/fragment/_assemble.py
datamol/fragment/_fragment.py
datamol/isomers/__init__.py
datamol/isomers/_enumerate.py
datamol/isomers/_structural.py
datamol/predictors/__init__.py
datamol/predictors/esol.py
datamol/reactions/__init__.py
datamol/reactions/_attachments.py
datamol/reactions/_reactions.py
datamol/scaffold/__init__.py
datamol/scaffold/_fuzzy.py
datamol/utils/__init__.py
datamol/utils/decorators.py
datamol/utils/fs.py
datamol/utils/jobs.py
datamol/utils/perf.py
datamol/utils/testing.py
datamol/viz/__init__.py
datamol/viz/_circle_grid.py
datamol/viz/_conformers.py
datamol/viz/_substructure.py
datamol/viz/_viz.py
datamol/viz/utils.py
docs/CNAME
docs/contribute.md
docs/index.md
docs/license.md
docs/usage.md
docs/api/datamol.align.md
docs/api/datamol.cluster.md
docs/api/datamol.conformers.md
docs/api/datamol.convert.md
docs/api/datamol.data.md
docs/api/datamol.descriptors.md
docs/api/datamol.fp.md
docs/api/datamol.fragment.md
docs/api/datamol.graph.md
docs/api/datamol.io.md
docs/api/datamol.isomers.md
docs/api/datamol.log.md
docs/api/datamol.mol.md
docs/api/datamol.molar.md
docs/api/datamol.reactions.md
docs/api/datamol.scaffold.md
docs/api/datamol.similarity.md
docs/api/datamol.utils.md
docs/api/datamol.viz.md
docs/assets/css/custom-datamol.css
docs/assets/css/custom.css
docs/assets/css/tweak-width.css
docs/assets/js/google-analytics.js
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/Aligning.ipynb
docs/tutorials/Clustering.ipynb
docs/tutorials/Conformers.ipynb
docs/tutorials/Descriptors.ipynb
docs/tutorials/Filesystem.ipynb
docs/tutorials/Fragment.ipynb
docs/tutorials/Fuzzy_Scaffolds.ipynb
docs/tutorials/Preprocessing.ipynb
docs/tutorials/Reactions.ipynb
docs/tutorials/Scaffolds.ipynb
docs/tutorials/The_Basics.ipynb
docs/tutorials/Visualization.ipynb
docs/tutorials/data/Enamine_DNA_Libary_5530cmpds_20200831_SMALL.sdf
docs/tutorials/data/ReactionBlock.rxn
docs/tutorials/images/Aligning_1.png
docs/tutorials/images/Aligning_2.png
docs/tutorials/images/Conformers_1.png
docs/tutorials/images/Descriptors_1.png
docs/tutorials/images/Fragment_1.png
docs/tutorials/images/Fragment_2.png
docs/tutorials/images/Fragment_3.png
docs/tutorials/images/Preprocess_1.png
docs/tutorials/images/Scaffolds_1.png
news/TEMPLATE.rst
tests/conftest.py
tests/test_align.py
tests/test_cluster.py
tests/test_conformers.py
tests/test_convert.py
tests/test_data.py
tests/test_datamol_import_time.py
tests/test_descriptors.py
tests/test_fp.py
tests/test_fragment.py
tests/test_graph.py
tests/test_io.py
tests/test_isomers.py
tests/test_log.py
tests/test_mcs.py
tests/test_mol.py
tests/test_molar.py
tests/test_notebooks.py
tests/test_predictors.py
tests/test_reactions.py
tests/test_scaffold.py
tests/test_similarity.py
tests/test_utils_fs.py
tests/test_utils_jobs.py
tests/test_utils_perf.py
tests/test_viz.py
tests/test_viz_substrcture.py
tests/data/TUBB3-observations-last-broken.sdf
tests/data/TUBB3-observations.sdf
tests/data/TUBB3-observations.sdf.gz
tests/data/freesolv.csv
tests/data/freesolv.xlsx
tests/data/test.mol2