LICENSE.md
MANIFEST.in
README.rst
setup.py
pgradd/Consts.py
pgradd/DrawMol.py
pgradd/Error.py
pgradd/__init__.py
pgradd.egg-info/PKG-INFO
pgradd.egg-info/SOURCES.txt
pgradd.egg-info/dependency_links.txt
pgradd.egg-info/requires.txt
pgradd.egg-info/top_level.txt
pgradd.egg-info/zip-safe
pgradd/GroupAdd/DataDir.py
pgradd/GroupAdd/Group.py
pgradd/GroupAdd/Library.py
pgradd/GroupAdd/Scheme.py
pgradd/GroupAdd/__init__.py
pgradd/RDkitWrapper/GenRxnNet.py
pgradd/RDkitWrapper/MolQuery.py
pgradd/RDkitWrapper/ReactionQuery.py
pgradd/RDkitWrapper/__init__.py
pgradd/RINGParser/Grammar.py
pgradd/RINGParser/MolQueryRead.py
pgradd/RINGParser/Parser.py
pgradd/RINGParser/ReactionQueryRead.py
pgradd/RINGParser/Reader.py
pgradd/RINGParser/__init__.py
pgradd/ThermoChem/__init__.py
pgradd/ThermoChem/base.py
pgradd/ThermoChem/group_data.py
pgradd/ThermoChem/incomplete.py
pgradd/ThermoChem/raw_data.py
pgradd/Units/__init__.py
pgradd/Units/builtin.py
pgradd/Units/db.py
pgradd/Units/helpers.py
pgradd/Units/parser.py
pgradd/Units/qty.py
pgradd/Units/utils.py
pgradd/data/BensonGA/library.yaml
pgradd/data/BensonGA/scheme.yaml
pgradd/data/BensonGA/surface_benson.lib.yaml
pgradd/data/BensonGA/gas_benson/corrections.yaml
pgradd/data/BensonGA/gas_benson/extra.yaml
pgradd/data/BensonGA/gas_benson/hydrocarbons.yaml
pgradd/data/BensonGA/gas_benson/hydrocarbons_original.yaml
pgradd/data/BensonGA/gas_benson/index.yaml
pgradd/data/BensonGA/gas_benson/nitrogenates.yaml
pgradd/data/BensonGA/gas_benson/original.yaml
pgradd/data/BensonGA/gas_benson/oxygenates.yaml
pgradd/data/BensonGA/gas_benson/radicals.yaml
pgradd/data/BensonGA/gas_benson/strain.yaml
pgradd/data/GRWAqueous2018/library.yaml
pgradd/data/GRWAqueous2018/scheme.yaml
pgradd/data/GRWAqueous2018/surface.yaml
pgradd/data/GRWAqueous2018/uq.yaml
pgradd/data/GRWSurface2018/library.yaml
pgradd/data/GRWSurface2018/scheme.yaml
pgradd/data/GRWSurface2018/surface.yaml
pgradd/data/GRWSurface2018/uq.yaml
pgradd/data/GRWSurface2018/uq_crossvalidation.txt
pgradd/data/GuSolventGA2017Aq/library.yaml
pgradd/data/GuSolventGA2017Aq/scheme.yaml
pgradd/data/GuSolventGA2017Aq/surface.yaml
pgradd/data/GuSolventGA2017Aq/uq.yaml
pgradd/data/GuSolventGA2017Vac/library.yaml
pgradd/data/GuSolventGA2017Vac/scheme.yaml
pgradd/data/GuSolventGA2017Vac/surface.yaml
pgradd/data/GuSolventGA2017Vac/uq.yaml
pgradd/data/SalciccioliGA2012/library.yaml
pgradd/data/SalciccioliGA2012/scheme.yaml
pgradd/data/SalciccioliGA2012/surface.yaml
pgradd/data/SalciccioliGA2012/surface_benson.yaml
pgradd/data/XieGA2022/library.yaml
pgradd/data/XieGA2022/scheme.yaml
pgradd/data/XieGA2022/surface.yaml
pgradd/tests/__init__.py
pgradd/tests/test_RINGparser_RDkitwrapper_test.py
pgradd/tests/test_SMILES_to_thermo_examples.py
pgradd/yaml_io/__init__.py
pgradd/yaml_io/builtins.py
pgradd/yaml_io/common.py
pgradd/yaml_io/lib_interface.py
pgradd/yaml_io/schema.py
pgradd/yaml_io/yaml_io.py