LICENSE
README.md
pyproject.toml
src/rdworks/__init__.py
src/rdworks/complete.py
src/rdworks/conf.py
src/rdworks/descriptor.py
src/rdworks/fileio.py
src/rdworks/fingerprint.py
src/rdworks/matchedseries.py
src/rdworks/microstate.py
src/rdworks/mol.py
src/rdworks/mollibr.py
src/rdworks/rgroup.py
src/rdworks/scaffold.py
src/rdworks/std.py
src/rdworks/stereoisomers.py
src/rdworks/tautomerism.py
src/rdworks/testdata.py
src/rdworks/torsion.py
src/rdworks/units.py
src/rdworks/utils.py
src/rdworks/view.py
src/rdworks/xml.py
src/rdworks.egg-info/PKG-INFO
src/rdworks.egg-info/SOURCES.txt
src/rdworks.egg-info/dependency_links.txt
src/rdworks.egg-info/requires.txt
src/rdworks.egg-info/top_level.txt
src/rdworks/autograph/__init__.py
src/rdworks/autograph/autograph.py
src/rdworks/autograph/centroid.py
src/rdworks/autograph/dynamictreecut.py
src/rdworks/autograph/nmrclust.py
src/rdworks/autograph/rckmeans.py
src/rdworks/bitqt/__init__.py
src/rdworks/bitqt/bitqt.py
src/rdworks/predefined/Asinex_fragment.xml
src/rdworks/predefined/Astex_RO3.xml
src/rdworks/predefined/CNS.xml
src/rdworks/predefined/ZINC_druglike.xml
src/rdworks/predefined/ZINC_fragment.xml
src/rdworks/predefined/ZINC_leadlike.xml
src/rdworks/predefined/fragment.xml
src/rdworks/predefined/Baell2010_PAINS/Baell2010A.xml
src/rdworks/predefined/Baell2010_PAINS/Baell2010B.xml
src/rdworks/predefined/Baell2010_PAINS/Baell2010C.xml
src/rdworks/predefined/Baell2010_PAINS/PAINS-less-than-015-hits.xml
src/rdworks/predefined/Baell2010_PAINS/PAINS-less-than-150-hits.xml
src/rdworks/predefined/Baell2010_PAINS/PAINS-more-than-150-hits.xml
src/rdworks/predefined/Baell2010_PAINS/makexml.py
src/rdworks/predefined/Brenk2008_Dundee/makexml.py
src/rdworks/predefined/ChEMBL_Walters/BMS.xml
src/rdworks/predefined/ChEMBL_Walters/Dundee.xml
src/rdworks/predefined/ChEMBL_Walters/Glaxo.xml
src/rdworks/predefined/ChEMBL_Walters/Inpharmatica.xml
src/rdworks/predefined/ChEMBL_Walters/LINT.xml
src/rdworks/predefined/ChEMBL_Walters/MLSMR.xml
src/rdworks/predefined/ChEMBL_Walters/PAINS.xml
src/rdworks/predefined/ChEMBL_Walters/SureChEMBL.xml
src/rdworks/predefined/ChEMBL_Walters/makexml.py
src/rdworks/predefined/Hann1999_Glaxo/Hann1999.xml
src/rdworks/predefined/Hann1999_Glaxo/Hann1999Acid.xml
src/rdworks/predefined/Hann1999_Glaxo/Hann1999Base.xml
src/rdworks/predefined/Hann1999_Glaxo/Hann1999ElPh.xml
src/rdworks/predefined/Hann1999_Glaxo/Hann1999NuPh.xml
src/rdworks/predefined/Hann1999_Glaxo/makexml.py
src/rdworks/predefined/Kazius2005/Kazius2005.xml
src/rdworks/predefined/Kazius2005/makexml.py
src/rdworks/predefined/ionized/simple_smarts_pattern.csv
src/rdworks/predefined/ionized/smarts_pattern.csv
src/rdworks/predefined/misc/makexml.py
src/rdworks/predefined/misc/reactive-part-2.xml
src/rdworks/predefined/misc/reactive-part-3.xml
src/rdworks/predefined/misc/reactive.xml
src/rdworks/predefined/tautomer/smirks_transform_all.txt
src/rdworks/xtb/__init__.py
src/rdworks/xtb/wrapper.py
tests/test_batch.py
tests/test_conf.py
tests/test_microstate.py
tests/test_mol.py
tests/test_mollibr.py
tests/test_spyrmsd.py
tests/test_torsion.py
tests/test_utils.py
tests/test_xtb.py