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mofstructure

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0.1.8.2 mofstructure-0.1.8.2-py3-none-any.whl

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Project: mofstructure
Version: 0.1.8.2
Filename: mofstructure-0.1.8.2-py3-none-any.whl
Download: [link]
Size: 40712
MD5: ac18681d6eec7a52aa562fe7f338fa4a
SHA256: ac7873821a82f34c0201f6bac13b6c3f09d7459520b2d781cd2eeee994d057b5
Uploaded: 2024-11-13 11:57:59 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: mofstructure
Version: 0.1.8.2
Summary: A Python tool to deconstruct MOFs into building units and compute porosity. The code removes guests from MOFs and all porous systems, computes SMILES strings and InChIKeys of all building units.
Author: Dinga Wonanke
Author-Email: bafgreat[at]gmail.com
License: MIT
Keywords: guest removal,InChIKeys,InChI,SMILES,PLD,LCD,MOF,COF,zeolites,accessible surface area,void fraction,coordination number,porosity,zeo++,SBU,point of extension
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9
Requires-Dist: ase (>=3.19.0)
Requires-Dist: networkx (>=2.6.3)
Requires-Dist: numpy (<2,>=1.21.6)
Requires-Dist: omsdetector_forked (>=2024.11.13)
Requires-Dist: openbabel-wheel (==3.1.1.16)
Requires-Dist: pandas (>=1.3.5)
Requires-Dist: pymatgen (==2024.2.20)
Requires-Dist: pyzeo (>=0.1.1)
Requires-Dist: rdkit (>=2022.9.5); extra == "rdkit"
Requires-Dist: sphinx (<8.0.2)
Requires-Dist: sphinx-copybutton (<0.6.0,>=0.5.2)
Requires-Dist: sphinxcontrib-mermaid (<0.10.0,>=0.9.2)
Provides-Extra: rdkit
Description-Content-Type: text/markdown
[Description omitted; length: 9609 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.9.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
mofstructure/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
mofstructure/buildingunits.py sha256=CMYZng6MiBOgOZxwpQP-YoDapnEUyoO4Q6w-NXARGkw 4387
mofstructure/cof_stacking.py sha256=cGsDbSQz89JMtfhP2ZY4FjI9e10fD8fsEI58H-nrhbQ 1933
mofstructure/collect_building_units.py sha256=V_TEYzj4KPcPAVSxCuvFMoGx379KRbg9LTO8AvAvwPA 10298
mofstructure/collect_data.py sha256=I7OC2o0vvTi1KTIw9WUm6sDV5qPeIcvcS8bCbckHgcs 13451
mofstructure/collect_oms.py sha256=s_FNBJltPsNT195_rJms4wOrTh9SfrBGWf3mcdq76gA 5713
mofstructure/collect_porosity.py sha256=-nx2dKek6hkyoITYuxKBV3uCAWiuISDpxNVlX1lCEMo 6056
mofstructure/filetyper.py sha256=K99q9vOlpxIDAPmdpOKb2HQ09iKuZ9PpPz00oAdaHFk 5709
mofstructure/mofdeconstructor.py sha256=EjuXyDGVbDiGC2K0pYZBD2aMem-Mv1OgPwbwtIqxfFQ 74109
mofstructure/porosity.py sha256=0nf1WJlwkqnmPldYYPLOXZObao-F35WeqzX7vW4kOvA 5201
mofstructure-0.1.8.2.dist-info/LICENSE sha256=ank1Sm_lRSY8oRCHSh9FvMo0duQzdI6ECQVYA4DmGO4 12430
mofstructure-0.1.8.2.dist-info/METADATA sha256=VGvfrjG8qIvhQS4dFSGLbytMAZjZRnbhURmENVFXJac 10977
mofstructure-0.1.8.2.dist-info/WHEEL sha256=sP946D7jFCHeNz5Iq4fL4Lu-PrWrFsgfLXbbkciIZwg 88
mofstructure-0.1.8.2.dist-info/entry_points.txt sha256=m3g2YEK3pY7SqiMuhZ5RIznnBQ5XOmD3bnVCvJc5Zhc 290
mofstructure-0.1.8.2.dist-info/RECORD — —

entry_points.txt

[console_scripts]
mofstructure = mofstructure.buildingunits:main
mofstructure_building_units = mofstructure.collect_building_units:main
mofstructure_database = mofstructure.collect_data:main
mofstructure_oms = mofstructure.collect_oms:main
mofstructure_porosity = mofstructure.collect_porosity:main