LICENSE
README.md
pyproject.toml
src/rxnopt/__init__.py
src/rxnopt/cli.py
src/rxnopt/initialize.py
src/rxnopt/optimize.py
src/rxnopt/rxnopt.py
src/rxnopt.egg-info/PKG-INFO
src/rxnopt.egg-info/SOURCES.txt
src/rxnopt.egg-info/dependency_links.txt
src/rxnopt.egg-info/entry_points.txt
src/rxnopt.egg-info/requires.txt
src/rxnopt.egg-info/top_level.txt
src/rxnopt/bo_algorithm/GP_opt.py
src/rxnopt/bo_algorithm/acf_opt.py
src/rxnopt/descriptor/__init__.py
src/rxnopt/descriptor/desc_proc.py
src/rxnopt/descriptor/qm_desc.py
src/rxnopt/descriptor/spoc_desc.py
src/rxnopt/utils/__init__.py
src/rxnopt/utils/load_data.py
src/rxnopt/utils/logging.py
src/rxnopt/utils/util_func.py
src/rxnopt/utils/visualization.py
src/rxnopt/utils/write_excel.py
tests/test_pipeline.py
tests/test_spoc.py