LICENSE
MANIFEST.in
README.rst
pyproject.toml
readthedocs.yml
setup.py
CGRtools/__init__.py
CGRtools/_functions.py
CGRtools/exceptions.py
CGRtools/preparer.py
CGRtools/algorithms/__init__.py
CGRtools/algorithms/aromatics.py
CGRtools/algorithms/depict.py
CGRtools/algorithms/huckel.py
CGRtools/algorithms/isomorphism.py
CGRtools/algorithms/mcs.py
CGRtools/algorithms/morgan.py
CGRtools/algorithms/smiles.py
CGRtools/algorithms/sssr.py
CGRtools/algorithms/stereo.py
CGRtools/algorithms/tautomers.py
CGRtools/algorithms/x3dom.py
CGRtools/algorithms/calculate2d/__init__.py
CGRtools/algorithms/calculate2d/clean2d.js
CGRtools/algorithms/components/__init__.py
CGRtools/algorithms/components/cgr.py
CGRtools/algorithms/components/graph.py
CGRtools/algorithms/components/reaction.py
CGRtools/algorithms/components/structure.py
CGRtools/algorithms/standardize/__init__.py
CGRtools/algorithms/standardize/molecule.py
CGRtools/algorithms/standardize/reaction.py
CGRtools/attributes/__init__.py
CGRtools/attributes/molecule.py
CGRtools/attributes/query.py
CGRtools/containers/__init__.py
CGRtools/containers/_unpack.pyx
CGRtools/containers/bonds.py
CGRtools/containers/cgr.py
CGRtools/containers/cgr_query.py
CGRtools/containers/common.py
CGRtools/containers/molecule.py
CGRtools/containers/query.py
CGRtools/containers/reaction.py
CGRtools/files/INCHIrw.py
CGRtools/files/MRVrw.py
CGRtools/files/PDBrw.py
CGRtools/files/RDFrw.py
CGRtools/files/SDFrw.py
CGRtools/files/SMILESrw.py
CGRtools/files/XYZrw.py
CGRtools/files/__init__.py
CGRtools/files/_mdl/__init__.py
CGRtools/files/_mdl/emol.py
CGRtools/files/_mdl/erxn.py
CGRtools/files/_mdl/ewrite.py
CGRtools/files/_mdl/mol.py
CGRtools/files/_mdl/parser.py
CGRtools/files/_mdl/rw.py
CGRtools/files/_mdl/rxn.py
CGRtools/files/_mdl/stereo.py
CGRtools/files/_mdl/write.py
CGRtools/periodictable/__init__.py
CGRtools/periodictable/groupI.py
CGRtools/periodictable/groupII.py
CGRtools/periodictable/groupIII.py
CGRtools/periodictable/groupIV.py
CGRtools/periodictable/groupIX.py
CGRtools/periodictable/groupV.py
CGRtools/periodictable/groupVI.py
CGRtools/periodictable/groupVII.py
CGRtools/periodictable/groupVIII.py
CGRtools/periodictable/groupX.py
CGRtools/periodictable/groupXI.py
CGRtools/periodictable/groupXII.py
CGRtools/periodictable/groupXIII.py
CGRtools/periodictable/groupXIV.py
CGRtools/periodictable/groupXV.py
CGRtools/periodictable/groupXVI.py
CGRtools/periodictable/groupXVII.py
CGRtools/periodictable/groupXVIII.py
CGRtools/periodictable/groups.py
CGRtools/periodictable/periods.py
CGRtools/periodictable/element/__init__.py
CGRtools/periodictable/element/core.py
CGRtools/periodictable/element/dynamic.py
CGRtools/periodictable/element/dynamic_query.py
CGRtools/periodictable/element/element.py
CGRtools/periodictable/element/query.py
CGRtools/reactor/__init__.py
CGRtools/reactor/base.py
CGRtools/reactor/cgr.py
CGRtools/reactor/reactor.py
CGRtools/utils/__init__.py
CGRtools/utils/functional_groups.py
CGRtools/utils/grid.py
CGRtools/utils/rdkit.py
INCHI/LICENCE
INCHI/libinchi.dll
INCHI/readme.txt
cgrtools_plus.egg-info/PKG-INFO
cgrtools_plus.egg-info/SOURCES.txt
cgrtools_plus.egg-info/dependency_links.txt
cgrtools_plus.egg-info/not-zip-safe
cgrtools_plus.egg-info/requires.txt
cgrtools_plus.egg-info/top_level.txt
clean2d/README
clean2d/package-lock.json
clean2d/package.json
clean2d/webpack.config.js
clean2d/src/index.js
doc/conf.py
doc/containers.rst
doc/files.rst
doc/index.rst
doc/periodictable.rst
doc/reactor.rst
doc/utils.rst
doc/tutorial/1_data_types_and_operations.ipynb
doc/tutorial/2_signatures.ipynb
doc/tutorial/3_standardization.ipynb
doc/tutorial/4_isomorphism.ipynb
doc/tutorial/5_transformation_rules.ipynb
doc/tutorial/6_reactor.ipynb
doc/tutorial/7_input_output.ipynb
test/MR.rdf
test/arenes.sdf
test/cgr_check.rdf
test/ch.xyz
test/colored_v3000.rxn
test/cycle.sdf
test/depict.rdf
test/depict.sdf
test/hbonds.sdf
test/implicit.mrv
test/implicit.sdf
test/incorrect_smiles_test.txt
test/ions.rdf
test/isomorphism.sdf
test/mcs.sdf
test/morgan_ruiner.sdf
test/peptide.sdf
test/reaction_centerslist.rdf
test/smiles.txt
test/spheroids.sdf
test/standardize.rdf
test/standardize.sdf
test/stereo.sdf
test/template.rdf