CHANGELOG.rst
MANIFEST.in
README.rst
requirements.txt
setup.cfg
setup.py
dev/__init__.py
dev/conan/__init__.py
dev/conan/base.py
dev/conan/utils.py
docs/Makefile
docs/make.bat
docs/source/changelog.rst
docs/source/conf.py
docs/source/index.rst
docs/source/readme.rst
docs/source/api/api.rst
docs/source/api/engine.rst
docs/source/api/gears.rst
docs/source/api/utilities.rst
scine_chemoton/__init__.py
scine_chemoton/__main__.py
scine_chemoton/_version.py
scine_chemoton/engine.py
scine_chemoton.egg-info/PKG-INFO
scine_chemoton.egg-info/SOURCES.txt
scine_chemoton.egg-info/dependency_links.txt
scine_chemoton.egg-info/entry_points.txt
scine_chemoton.egg-info/not-zip-safe
scine_chemoton.egg-info/requires.txt
scine_chemoton.egg-info/top_level.txt
scine_chemoton/gears/__init__.py
scine_chemoton/gears/compound.py
scine_chemoton/gears/kinetics.py
scine_chemoton/gears/pathfinder.py
scine_chemoton/gears/reaction.py
scine_chemoton/gears/refinement.py
scine_chemoton/gears/scheduler.py
scine_chemoton/gears/thermo.py
scine_chemoton/gears/conformers/__init__.py
scine_chemoton/gears/conformers/brute_force.py
scine_chemoton/gears/elementary_steps/__init__.py
scine_chemoton/gears/elementary_steps/brute_force.py
scine_chemoton/gears/elementary_steps/compound_filters.py
scine_chemoton/gears/elementary_steps/minimal.py
scine_chemoton/gears/elementary_steps/minimum_energy_confomer.py
scine_chemoton/gears/elementary_steps/reactive_site_filters.py
scine_chemoton/gears/elementary_steps/trial_generator/__init__.py
scine_chemoton/gears/elementary_steps/trial_generator/bond_based.py
scine_chemoton/gears/elementary_steps/trial_generator/connectivity_analyzer.py
scine_chemoton/gears/elementary_steps/trial_generator/fast_dissociations.py
scine_chemoton/gears/elementary_steps/trial_generator/fragment_based.py
scine_chemoton/gears/kinetic_modeling/__init__.py
scine_chemoton/gears/kinetic_modeling/concentration_query_functions.py
scine_chemoton/gears/kinetic_modeling/kinetic_modeling.py
scine_chemoton/gears/kinetic_modeling/prepare_kinetic_modeling_job.py
scine_chemoton/tests/__init__.py
scine_chemoton/tests/test_database_setup.py
scine_chemoton/tests/gears/__init__.py
scine_chemoton/tests/gears/test_compound.py
scine_chemoton/tests/gears/test_kinetics.py
scine_chemoton/tests/gears/test_pathfinder.py
scine_chemoton/tests/gears/test_reaction.py
scine_chemoton/tests/gears/test_refinement.py
scine_chemoton/tests/gears/test_scheduler.py
scine_chemoton/tests/gears/test_thermo.py
scine_chemoton/tests/gears/conformers/__init__.py
scine_chemoton/tests/gears/conformers/test_brute_force.py
scine_chemoton/tests/gears/elementary_steps/__init__.py
scine_chemoton/tests/gears/elementary_steps/mock_trial_generator.py
scine_chemoton/tests/gears/elementary_steps/test_brute_force.py
scine_chemoton/tests/gears/elementary_steps/test_compound_filters.py
scine_chemoton/tests/gears/elementary_steps/test_further_dissociations_reactive_site_filters.py
scine_chemoton/tests/gears/elementary_steps/test_minimal.py
scine_chemoton/tests/gears/elementary_steps/test_minimum_energy_confomer.py
scine_chemoton/tests/gears/elementary_steps/test_reactive_site_filters.py
scine_chemoton/tests/gears/elementary_steps/trial_generator/__init__.py
scine_chemoton/tests/gears/elementary_steps/trial_generator/test_bond_based.py
scine_chemoton/tests/gears/elementary_steps/trial_generator/test_connectivity_analyzer.py
scine_chemoton/tests/gears/elementary_steps/trial_generator/test_fast_dissociations.py
scine_chemoton/tests/gears/elementary_steps/trial_generator/test_fragment_based.py
scine_chemoton/tests/gears/kinetic_modeling/__init__.py
scine_chemoton/tests/gears/kinetic_modeling/test_kinetic_modeling.py
scine_chemoton/tests/resources/__init__.py
scine_chemoton/tests/utilities/__init__.py
scine_chemoton/tests/utilities/queries_test.py
scine_chemoton/tests/utilities/test_get_molecular_formulas.py
scine_chemoton/tests/utilities/test_insert_concentration.py
scine_chemoton/tests/utilities/test_insert_initial_structure.py
scine_chemoton/tests/utilities/test_masm.py
scine_chemoton/tests/utilities/reactive_complexes/__init__.py
scine_chemoton/tests/utilities/reactive_complexes/test_inter_reactive_complexes.py
scine_chemoton/tests/utilities/reactive_complexes/test_lebedev_sphere.py
scine_chemoton/tests/utilities/reactive_complexes/test_masm_pruning.py
scine_chemoton/tests/utilities/reactive_complexes/test_unit_circle.py
scine_chemoton/utilities/__init__.py
scine_chemoton/utilities/calculation_creation_helpers.py
scine_chemoton/utilities/compound_and_flask_creation.py
scine_chemoton/utilities/energy_query_functions.py
scine_chemoton/utilities/get_molecular_formula.py
scine_chemoton/utilities/insert_concentration.py
scine_chemoton/utilities/insert_initial_structure.py
scine_chemoton/utilities/masm.py
scine_chemoton/utilities/queries.py
scine_chemoton/utilities/reactive_complexes/__init__.py
scine_chemoton/utilities/reactive_complexes/inter_reactive_complexes.py
scine_chemoton/utilities/reactive_complexes/lebedev_sphere.py
scine_chemoton/utilities/reactive_complexes/unit_circle.py