.gitignore
LICENSE
README.md
mkdocs.yml
pyproject.toml
pytest.ini
requirements.txt
setup.py
.cursor/rules/from-string-conventions.mdc
.github/workflows/docs.yml
docs/concepts.md
docs/contributing.md
docs/faq.md
docs/generate_readme_figures.py
docs/index.md
docs/troubleshooting.md
docs/core/compound.md
docs/core/environment.md
docs/core/equilibrium.md
docs/core/kinetics.md
docs/core/reaction.md
docs/examples/ag2t-titration.md
docs/examples/env16-equilibrium.md
docs/examples/index.md
docs/examples/jungle-model.md
docs/examples/selenium-pourbaix.md
docs/getting-started/installation.md
docs/getting-started/quickstart.md
docs/guide/activity-and-buffering.md
docs/guide/bio-kinetics.md
docs/guide/mixing-and-titration.md
docs/guide/pourbaix.md
docs/guide/syntax.md
docs/guide/uvvis.md
docs/images/ag2t_titration_qsp.png
docs/images/env16_speciation.png
docs/images/jungle_model.png
docs/images/selenium_all_boundaries.png
docs/images/selenium_boundaries.png
docs/images/selenium_filled.png
docs/images/selenium_frame.png
docs/images/selenium_labeled.png
docs/images/selenium_predominance.png
docs/libraries/compounds.md
docs/libraries/environments.md
docs/libraries/half-reactions.md
docs/libraries/overview.md
docs/libraries/reactions.md
docs/project/layout.md
docs/project/testing.md
src/ChemCompute/__init__.py
src/ChemCompute/_activity.py
src/ChemCompute/_bio_kinetics.py
src/ChemCompute/_buffer.py
src/ChemCompute/_buffering.py
src/ChemCompute/_equilibrium.py
src/ChemCompute/_formula.py
src/ChemCompute/_general.py
src/ChemCompute/_half_reaction.py
src/ChemCompute/_interpolation.py
src/ChemCompute/_kinetics.py
src/ChemCompute/_mixing.py
src/ChemCompute/_pourbaix.py
src/ChemCompute/_pourbaix_graph.py
src/ChemCompute/_titration.py
src/ChemCompute/_uvvis.py
src/ChemCompute/test.py
src/ChemCompute/bio_templates/__init__.py
src/ChemCompute/compounds/__init__.py
src/ChemCompute/compounds/_builders.py
src/ChemCompute/compounds/_complexes.py
src/ChemCompute/compounds/_ions.py
src/ChemCompute/compounds/_molecules.py
src/ChemCompute/compounds/_solids.py
src/ChemCompute/environments/__init__.py
src/ChemCompute/environments/_acids.py
src/ChemCompute/environments/_builders.py
src/ChemCompute/environments/_complexes.py
src/ChemCompute/environments/_precipitation.py
src/ChemCompute/environments/_redox.py
src/ChemCompute/half_reactions/__init__.py
src/ChemCompute/half_reactions/_builders.py
src/ChemCompute/half_reactions/_complexes.py
src/ChemCompute/half_reactions/_halogens.py
src/ChemCompute/half_reactions/_metals.py
src/ChemCompute/half_reactions/_oxoanions.py
src/ChemCompute/half_reactions/_water.py
src/ChemCompute/reactions/__init__.py
src/ChemCompute/reactions/_acid_base.py
src/ChemCompute/reactions/_builders.py
src/ChemCompute/reactions/_complexes.py
src/ChemCompute/reactions/_precipitation.py
src/ChemCompute/reactions/_redox.py
src/chemcompute.egg-info/PKG-INFO
src/chemcompute.egg-info/SOURCES.txt
src/chemcompute.egg-info/dependency_links.txt
src/chemcompute.egg-info/requires.txt
src/chemcompute.egg-info/top_level.txt
tests/__init__.py
tests/helpers.py
tests/test_compounds.py
tests/test_environment.py
tests/test_environments.py
tests/test_formula_charge.py
tests/test_general.py
tests/test_half_reactions.py
tests/test_pourbaix.py
tests/test_pourbaix_graph.py
tests/test_reactions.py
tests/manual/complex_environments.py
tests/manual/generate_expected.py
tests/manual/manual_validation.py