LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
docs/source/api.rst
docs/source/conf.py
docs/source/experiments.rst
docs/source/index.rst
docs/source/installation.rst
docs/source/references.rst
docs/source/usage.rst
docs/source/static/grid_0.png
src/gptchem/__init__.py
src/gptchem/cli.py
src/gptchem/data.py
src/gptchem/evaluator.py
src/gptchem/extractor.py
src/gptchem/formatter.py
src/gptchem/generator.py
src/gptchem/gpt_classifier.py
src/gptchem/gpt_regressor.py
src/gptchem/kevin.mplstyle
src/gptchem/plotsettings.py
src/gptchem/plotutils.py
src/gptchem/py.typed
src/gptchem/querier.py
src/gptchem/settings.py
src/gptchem/tuner.py
src/gptchem/types.py
src/gptchem/utils.py
src/gptchem/version.py
src/gptchem.egg-info/PKG-INFO
src/gptchem.egg-info/SOURCES.txt
src/gptchem.egg-info/dependency_links.txt
src/gptchem.egg-info/entry_points.txt
src/gptchem.egg-info/not-zip-safe
src/gptchem.egg-info/requires.txt
src/gptchem.egg-info/top_level.txt
src/gptchem/baselines/__init__.py
src/gptchem/baselines/balasz.py
src/gptchem/baselines/bandgap.py
src/gptchem/baselines/cv.py
src/gptchem/baselines/esol.py
src/gptchem/baselines/freesolv.py
src/gptchem/baselines/henry.py
src/gptchem/baselines/lipophilicity.py
src/gptchem/baselines/opv.py
src/gptchem/baselines/photoswitch.py
src/gptchem/baselines/polymer.py
src/gptchem/baselines/randomforest.py
src/gptchem/baselines/rxn.py
src/gptchem/baselines/solubility.py
src/gptchem/baselines/water_stability.py
src/gptchem/fingerprints/__init__.py
src/gptchem/fingerprints/mol_fingerprints.py
src/gptchem/fingerprints/polymer.py
src/gptchem/models/__init__.py
src/gptchem/models/base.py
src/gptchem/models/gpr.py
src/gptchem/models/xgboost.py
tests/__init__.py
tests/automatminer.log
tests/conftest.py
tests/test_data.py
tests/test_evaluator.py
tests/test_extractor.py
tests/test_formatter.py
tests/test_gpt_classifier.py
tests/test_gpt_regressor.py
tests/test_querier.py
tests/test_tuner.py
tests/test_version.py
tests/baselines/test_bandgap_baselines.py
tests/baselines/test_cv.py
tests/baselines/test_freesolv.py
tests/baselines/test_henry.py
tests/baselines/test_opv_baseline.py
tests/baselines/test_polymer_baseline.py
tests/baselines/test_rxn.py
tests/baselines/test_solubility_baseline.py
tests/baselines/test_waterstability.py
tests/baselines/gptchemcache/cache.db
tests/gptchemcache/cache.db
tests/test_files/photoswitches.csv
tests/test_files/prompts.csv