.cruft.json
.deepsource.toml
.gitignore
CODE_OF_CONDUCT.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
.github/workflows/changelog.yml
.github/workflows/tests.yml
.vscode/settings.json
binder/postBuild
binder/runtime.txt
dev_scripts/update_bench.py
docs/Makefile
docs/source/api.rst
docs/source/background.rst
docs/source/conf.py
docs/source/contributing.rst
docs/source/dataleakage.rst
docs/source/datasets.rst
docs/source/getting_started.rst
docs/source/index.rst
docs/source/installation.rst
docs/source/leaderboard.rst
docs/source/maintaining.rst
docs/source/references.rst
docs/source/splitters.rst
docs/source/api/bench.rst
docs/source/api/data.rst
docs/source/api/featurizers.rst
docs/source/api/helpers.rst
docs/source/api/metrics.rst
docs/source/api/splitters.rst
docs/source/featurizers/atom_centered/amd.rst
docs/source/featurizers/atom_centered/ph.rst
docs/source/featurizers/atom_centered/racs.rst
docs/source/featurizers/bu_centered/distances.rst
docs/source/featurizers/bu_centered/flexibility.rst
docs/source/featurizers/bu_centered/lsop.rst
docs/source/featurizers/bu_centered/rdkit_derived.rst
docs/source/featurizers/bu_centered/sbu_match.rst
docs/source/featurizers/global/aprdf.rst
docs/source/featurizers/global/eqeq.rst
docs/source/featurizers/global/ph.rst
docs/source/featurizers/global/pore.rst
docs/source/featurizers/global/price.rst
docs/source/featurizers/global/raspa.rst
docs/source/featurizers/global/voxel.rst
docs/source/featurizers/host_guest/host_guest_aprdf.rst
docs/source/figures/ExamplePersistenceBalls3.svg
docs/source/figures/atomcentredph.png
docs/source/figures/energygrid.svg
docs/source/figures/logo.png
docs/source/figures/persistent_image_chemistry.png
docs/source/figures/rays.png
docs/source/figures/show_structure.png
docs/source/figures/splits.png
docs/source/leaderboards/ch4dc_id.rst
docs/source/leaderboards/logkH_CO2_id.rst
docs/source/leaderboards/logkH_CO2_ood.rst
docs/source/leaderboards/pbe_bandgap_id.rst
docs/source/leaderboards/ch4dc_id_models/latest/R-RdedeuDkr20220810072203.rst
docs/source/leaderboards/ch4dc_id_models/latest/R-RduNodu2d20220810070448.rst
docs/source/leaderboards/ch4dc_id_models/latest/R-RduNoduJg20220810071815.rst
docs/source/leaderboards/logKH_CO2_id_models/latest/R-RdedemHZA20220809154048.rst
docs/source/leaderboards/logKH_CO2_id_models/latest/R-RduNoduVk20220809154016.rst
docs/source/leaderboards/logKH_CO2_id_models/latest/R-RduNoduhB20220809154026.rst
docs/source/leaderboards/logKH_CO2_ood_models/latest/R-RdedeStm-20220809154539.rst
docs/source/leaderboards/logKH_CO2_ood_models/latest/R-RduNoduaC20220809154526.rst
docs/source/leaderboards/logKH_CO2_ood_models/latest/R-RduNoduww20220809154446.rst
docs/source/leaderboards/logKH_CO2_ood_models/latest/R-RduNoduzO20220809154518.rst
docs/source/leaderboards/pbe_bandgap_id_models/latest/R-RdedeLFjO20220809154725.rst
docs/source/leaderboards/pbe_bandgap_id_models/latest/R-Rden-CGnK20220817012931.rst
docs/source/leaderboards/pbe_bandgap_id_models/latest/R-RduNodu9v20220809154701.rst
docs/source/leaderboards/pbe_bandgap_id_models/latest/R-RduNoduxg20220809154632.rst
examples/add_model_to_leaderboard.ipynb
examples/featurize.ipynb
examples/hyperparameter_optimization_in_bench.ipynb
src/mofdscribe/__init__.py
src/mofdscribe/constants.py
src/mofdscribe/helpers.py
src/mofdscribe/types.py
src/mofdscribe/version.py
src/mofdscribe.egg-info/PKG-INFO
src/mofdscribe.egg-info/SOURCES.txt
src/mofdscribe.egg-info/dependency_links.txt
src/mofdscribe.egg-info/not-zip-safe
src/mofdscribe.egg-info/requires.txt
src/mofdscribe.egg-info/top_level.txt
src/mofdscribe/bench/__init__.py
src/mofdscribe/bench/bandgap.py
src/mofdscribe/bench/ch4dc.py
src/mofdscribe/bench/df_model.py
src/mofdscribe/bench/dummy_models.py
src/mofdscribe/bench/logkHCO2.py
src/mofdscribe/bench/mofbench.py
src/mofdscribe/bench/pbegap.py
src/mofdscribe/bench/watermark.py
src/mofdscribe/datasets/__init__.py
src/mofdscribe/datasets/arabg_dataset.py
src/mofdscribe/datasets/arcmof_dataset.py
src/mofdscribe/datasets/bw_dataset.py
src/mofdscribe/datasets/checks.py
src/mofdscribe/datasets/core_dataset.py
src/mofdscribe/datasets/dataset.py
src/mofdscribe/datasets/qmof_dataset.py
src/mofdscribe/datasets/structuredataset.py
src/mofdscribe/datasets/thermal_stability_dataset.py
src/mofdscribe/datasets/utils.py
src/mofdscribe/featurizers/__init__.py
src/mofdscribe/featurizers/base.py
src/mofdscribe/featurizers/bu/__init__.py
src/mofdscribe/featurizers/bu/bu_featurizer.py
src/mofdscribe/featurizers/bu/bu_matches.py
src/mofdscribe/featurizers/bu/compositionstats_featurizer.py
src/mofdscribe/featurizers/bu/distance_hist_featurizer.py
src/mofdscribe/featurizers/bu/distance_stats_featurizer.py
src/mofdscribe/featurizers/bu/lsop_featurizer.py
src/mofdscribe/featurizers/bu/nconf20_featurizer.py
src/mofdscribe/featurizers/bu/prototype_env.json
src/mofdscribe/featurizers/bu/rdkitadaptor.py
src/mofdscribe/featurizers/bu/shape_featurizer.py
src/mofdscribe/featurizers/bu/smarts_matches.py
src/mofdscribe/featurizers/bu/utils.py
src/mofdscribe/featurizers/chemistry/__init__.py
src/mofdscribe/featurizers/chemistry/_fragment.py
src/mofdscribe/featurizers/chemistry/amd.py
src/mofdscribe/featurizers/chemistry/aprdf.py
src/mofdscribe/featurizers/chemistry/energygrid.py
src/mofdscribe/featurizers/chemistry/henry.py
src/mofdscribe/featurizers/chemistry/partialchargehistogram.py
src/mofdscribe/featurizers/chemistry/partialchargestats.py
src/mofdscribe/featurizers/chemistry/price.py
src/mofdscribe/featurizers/chemistry/racs.py
src/mofdscribe/featurizers/chemistry/data/elementprices.csv
src/mofdscribe/featurizers/hostguest/__init__.py
src/mofdscribe/featurizers/hostguest/guest_aprdf.py
src/mofdscribe/featurizers/hostguest/host_guest_featurizer.py
src/mofdscribe/featurizers/hostguest/utils.py
src/mofdscribe/featurizers/pore/__init__.py
src/mofdscribe/featurizers/pore/_voxelgrid.py
src/mofdscribe/featurizers/pore/geometric_properties.py
src/mofdscribe/featurizers/pore/voxelgrid.py
src/mofdscribe/featurizers/topology/__init__.py
src/mofdscribe/featurizers/topology/_tda_helpers.py
src/mofdscribe/featurizers/topology/atom_centered_ph.py
src/mofdscribe/featurizers/topology/ph_hist.py
src/mofdscribe/featurizers/topology/ph_image.py
src/mofdscribe/featurizers/topology/ph_stats.py
src/mofdscribe/featurizers/topology/ph_vect.py
src/mofdscribe/featurizers/utils/__init__.py
src/mofdscribe/featurizers/utils/aggregators.py
src/mofdscribe/featurizers/utils/extend.py
src/mofdscribe/featurizers/utils/histogram.py
src/mofdscribe/featurizers/utils/structure_graph.py
src/mofdscribe/featurizers/utils/substructures.py
src/mofdscribe/featurizers/utils/tempdir.py
src/mofdscribe/featurizers/utils/data/tuned_vesta.yml
src/mofdscribe/featurizers/utils/eqeq/__init__.py
src/mofdscribe/featurizers/utils/raspa/__init__.py
src/mofdscribe/featurizers/utils/raspa/base_parser.py
src/mofdscribe/featurizers/utils/raspa/ff_builder.py
src/mofdscribe/featurizers/utils/raspa/ff_data.yaml
src/mofdscribe/featurizers/utils/raspa/resize_uc.py
src/mofdscribe/featurizers/utils/raspa/run_raspa.py
src/mofdscribe/metrics/__init__.py
src/mofdscribe/metrics/adverserial.py
src/mofdscribe/metrics/metric_collection.py
src/mofdscribe/metrics/regression.py
src/mofdscribe/splitters/__init__.py
src/mofdscribe/splitters/splitters.py
src/mofdscribe/splitters/utils.py
tests/__init__.py
tests/conftest.py
tests/test_version.py
tests/bench/__init__.py
tests/bench/test_bench.py
tests/bench/test_df_model.py
tests/bench/test_watermark.py
tests/datasets/__init__.py
tests/datasets/test_arabg.py
tests/datasets/test_arcmof.py
tests/datasets/test_bw.py
tests/datasets/test_core.py
tests/datasets/test_qmof.py
tests/datasets/test_structuredataset.py
tests/datasets/test_thermal_stability.py
tests/featurizers/__init__.py
tests/featurizers/helpers.py
tests/featurizers/test_aggregators.py
tests/featurizers/test_base.py
tests/featurizers/test_utils.py
tests/featurizers/bu/__init__.py
tests/featurizers/bu/test_bu_featurizer.py
tests/featurizers/bu/test_bu_matches.py
tests/featurizers/bu/test_composition_stats.py
tests/featurizers/bu/test_distance_hist_featurizer.py
tests/featurizers/bu/test_distance_stats_featurizer.py
tests/featurizers/bu/test_lsop_featurizer.py
tests/featurizers/bu/test_nconf20_featurizer.py
tests/featurizers/bu/test_rdkit_adaptor.py
tests/featurizers/bu/test_rdkit_converter.py
tests/featurizers/bu/test_smarts_matches.py
tests/featurizers/chemistry/__init__.py
tests/featurizers/chemistry/test_amd.py
tests/featurizers/chemistry/test_aprdf.py
tests/featurizers/chemistry/test_energygrid.py
tests/featurizers/chemistry/test_fragment.py
tests/featurizers/chemistry/test_henry.py
tests/featurizers/chemistry/test_partialchargehistogram.py
tests/featurizers/chemistry/test_partialchargestats.py
tests/featurizers/chemistry/test_price.py
tests/featurizers/chemistry/test_racs.py
tests/featurizers/hostguest/test_guest_aprdf.py
tests/featurizers/hostguest/test_host_guest_featurizer.py
tests/featurizers/hostguest/test_utils.py
tests/featurizers/pore/__init__.py
tests/featurizers/pore/test_geometric_properties.py
tests/featurizers/pore/test_voxelgrid.py
tests/featurizers/topology/__init__.py
tests/featurizers/topology/test_atom_centered_ph.py
tests/featurizers/topology/test_ph_hist.py
tests/featurizers/topology/test_ph_image.py
tests/featurizers/topology/test_ph_stats.py
tests/featurizers/topology/test_ph_vect.py
tests/metrics/__init__.py
tests/metrics/test_adverserial.py
tests/metrics/test_regression.py
tests/splitters/__init__.py
tests/splitters/test_splitters.py
tests/splitters/test_utils.py
tests/test_files/20450N2_ddec.cif
tests/test_files/ABACUF.cif
tests/test_files/BTC.cif
tests/test_files/HKUST-1-La.cif
tests/test_files/HKUST-1-linkers.cif
tests/test_files/HKUST-1.cif
tests/test_files/IRMOF-1.cif
tests/test_files/asci_grid_C_co2.grid
tests/test_files/floating_check.cif
tests/test_files/linker_molecule.json
tests/test_files/test_molecule.json
tests/test_files/test_molecule_graph.json
tests/test_files/triangle_structure.json
tests/test_files/test_dataset/data.json
tests/test_files/test_dataset/structures/ABAVIJ.cif
tests/test_files/test_dataset/structures/ABAYIO.cif
tests/test_files/test_dataset/structures/ABAYOU.cif
tests/test_files/test_dataset/structures/CUXJEM.cif
tests/test_files/test_dataset/structures/ZUWXUM.cif
tests/utils/__init__.py
tests/utils/test_raspa.py
tests/utils/test_structure_graph.py
tests/utils/test_substructures.py