├── .bumpversion.cfg ├── .codecov.yml ├── .coveragerc ├── .deepsource.toml ├── .gitattributes ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ ├── feature_request.md │ └── support.md ├── PULL_REQUEST_TEMPLATE.md ├── dependabot.yml └── workflows │ └── python-package.yml ├── .gitignore ├── .readthedocs.yml ├── .vscode └── settings.json ├── CHANGELOG.md ├── CITATION.cff ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.rst ├── LICENSE ├── MANIFEST.in ├── README.md ├── docs ├── Makefile ├── _static │ ├── VOGTIV.jpg │ ├── VOGTIV_ni.jpg │ ├── hash_comparison_mof_74.ai │ ├── hash_comparison_mof_74.jpg │ ├── wl_hash.ai │ └── wl_hash.png ├── api.rst ├── background.rst ├── conf.py ├── developer_notes.rst ├── environment.yml ├── getting_started.rst ├── index.rst ├── logo.indd ├── logo.png └── make.bat ├── examples ├── mof_feat.csv ├── run_checks.ipynb ├── test_on_core.ipynb └── test_on_core.py ├── pyproject.toml ├── setup.cfg ├── setup.py ├── src └── mofchecker │ ├── __init__.py │ ├── checks │ ├── __init__.py │ ├── charge_check.py │ ├── check_base.py │ ├── data │ │ ├── __init__.py │ │ └── definitions.py │ ├── floating_solvent.py │ ├── global_structure │ │ ├── __init__.py │ │ └── graphcheck.py │ ├── local_structure │ │ ├── __init__.py │ │ ├── base_coordination_check.py │ │ ├── base_missing_check.py │ │ ├── false_oxo.py │ │ ├── geometrically_exposed_metal.py │ │ ├── geometry.py │ │ ├── overcoordinated_carbon.py │ │ ├── overcoordinated_hydrogen.py │ │ ├── overcoordinated_nitrogen.py │ │ ├── overlapping_atoms.py │ │ ├── undercoordinated_alkaline.py │ │ ├── undercoordinated_carbon.py │ │ ├── undercoordinated_nitrogen.py │ │ └── undercoordinated_rare_earth.py │ ├── oms │ │ ├── __init__.py │ │ ├── definitions.py │ │ └── errors.py │ ├── utils │ │ ├── __init__.py │ │ ├── geometry.py │ │ └── get_indices.py │ └── zeopp.py │ ├── cli.py │ ├── database │ ├── __init__.py │ ├── composition_dict.pkl │ ├── graph_hash_dict.pkl │ ├── scaffold_hash_dict.pkl │ └── symmetry_hash_dict.pkl │ ├── definitions.py │ ├── errors.py │ ├── symmetry │ ├── __init__.py │ └── hash.py │ ├── types.py │ ├── utils.py │ └── version.py ├── tests ├── __init__.py ├── conftest.py ├── test_cli.py ├── test_data.py ├── test_database.py ├── test_files │ ├── 046_flu+N131+126_charge.cif │ ├── 1246903.cif │ ├── 1246903_missing_H.cif │ ├── 18141N2.cif │ ├── 20211N2.cif │ ├── 943643.cif │ ├── 943644.cif │ ├── ABAVIJ_clean.cif │ ├── ABAXUZ.cif │ ├── ABEXEM_clean.cif │ ├── ABEXIQ_clean.cif │ ├── ABOVOF_FSR.cif │ ├── ABUBIK.cif │ ├── ADABIS_clean.cif │ ├── AGARUW_clean.cif │ ├── AHOKIR_clean.cif │ ├── ALUJOH_clean.cif │ ├── AMUFIZ_clean.cif │ ├── BIXVEM.cif │ ├── BTC.cif │ ├── COKNUN.cif │ ├── Co3H8C16N5O42.cif │ ├── CoH5C7NO4.cif │ ├── Cu2H14C17N5O22.cif │ ├── CuPC2O3.cif │ ├── DALVIY_clean.cif │ ├── DAWWEF_clean.cif │ ├── DEJCIF_clean.cif │ ├── ELIYUU_clean.cif │ ├── ELUQIM13_clean.cif │ ├── FAPXIG_clean.cif │ ├── FEZTIP_clean.cif │ ├── GADRAH_Ce_clean.cif │ ├── GADRAH_clean.cif │ ├── GUPQOA.cif │ ├── HKUST_floating.cif │ ├── La2H4C11N4O11.cif │ ├── MOF-74-Zn.cif │ ├── MOF-74-Zr-NH2.cif │ ├── MOF-74-Zr.cif │ ├── MOHGOI.cif │ ├── MOTMAK_clean.cif │ ├── N_MOF_ASR.cif │ ├── NdH6C2O6.cif │ ├── ORIWET.cif │ ├── OTOXIF_clean.cif │ ├── PADHIM_clean.cif │ ├── REHHIX_clean.cif │ ├── RSM3842.cif │ ├── RUDQUD_clean.cif │ ├── RUYGEZ_clean.cif │ ├── TODYUJ.cif │ ├── TONTIB_clean.cif │ ├── UFEXOT_clean.cif │ ├── UiO_66_water.cif │ ├── VOGTIV.cif │ ├── VOXVEL_clean.cif │ ├── VUGYED_clean.cif │ ├── WIZMAV02_auto.cif │ ├── XIGFOJ_manual.cif │ ├── ZADDAJ_clean.cif │ ├── ZIF-3.cif │ ├── ZIF-4.cif │ ├── ZIF-8-RASPA.cif │ ├── ZUQBUK_clean.cif │ ├── ZUSNOS_clean.cif │ ├── ZUWXUM_clean.cif │ ├── abiqae.cif │ ├── ac403674p_si_001_clean.cif │ ├── axipee.cif │ ├── cn4.cif │ ├── coknun01.cif │ ├── false_terminal_oxo_ca.cif │ ├── floating_check.cif │ ├── mil-53-al-nh2.cif │ ├── missing_h_on_c.cif │ ├── mof-5_cellopt.cif │ ├── overvalent_h.cif │ ├── paddlewheel_cn5.cif │ ├── paddlewheel_cn5.res │ ├── 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