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0.5 supramolecular_sugar-0.5-py3-none-any.whl

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Project: supramolecular-sugar
Version: 0.5
Filename: supramolecular_sugar-0.5-py3-none-any.whl
Download: [link]
Size: 99704
MD5: faf826b234cf50c1209895c00a90362a
SHA256: 719a612c433cde43d41cbbc6bd3ad1aa6de7f50c4dc92e938c3899f49fe80cfa
Uploaded: 2023-12-07 08:44:49 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: supramolecular-sugar
Version: 0.5
Summary: SUpramolecular recoGnition prediction in porous moleculAR materials
Author: Zidi Wang
Home-Page: https://github.com/Chemwzd/sugar
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Requires-Dist: networkx
Requires-Dist: matplotlib
Requires-Dist: rdkit-pypi (==2022.3.5)
Requires-Dist: numpy (==1.22.4)
Requires-Dist: scipy (==1.7.1)
Requires-Dist: MDAnalysis (==2.4.3)
Requires-Dist: pyvoro (==1.3.2)
Description-Content-Type: text/markdown
License-File: LICENSE.md
[Description omitted; length: 88 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.38.4)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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sugar/atom.py sha256=23DLUyplOLR2xfdw3-i3hXWEpKvAHNZsXM5l6MI8D70 9002
sugar/bond.py sha256=kmwDQ8Tbw_LJtTg8bMMkkR5JmJNftsXrgp0MzH4qLDg 2850
sugar/cube.py sha256=8pjffzpzrGUE24kk7CzqQanvkOV1Eocn7IsKulY58gE 1113
sugar/forcefield_assign.py sha256=DbBY0pzK39XNcFQli6mc2knskBhGb3oVINqN_1MrM4M 1446
sugar/mol_database.py sha256=oSOXhvov2GpCjmeiu5TTjMzG_vFmJIAlOs2z3oJzWg4 23
sugar/molecule.py sha256=Q9fnyceb0FWgShNy5ScDUWz3-NpbnR1bfChHcLn2cxQ 77898
sugar/monte_carlo.py sha256=KfuQXDlcv_dJvk_CMbPQnHE4hcFRSQ9CEVY5sLcvkF4 12731
sugar/trajectory_analysis.py sha256=W366iuvbSlQLoa9COXD-DxKMnH2PQqzp7MZb4PgiYzI 3508
sugar/utilities.py sha256=0UjxE5ueYyitMs9_2rjKpDMzcEyN5ozRIE9Um0j4yMg 10472
sugar/voronoi_diagram.py sha256=lRd5vBR5OKOW4KQWw6yUB-3JvJHEz-HmpeYoo3r2pGA 55619
sugar/extra_func/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
sugar/extra_func/extra_functions.py sha256=tUhHwPYuFOHmYnwHk_zWY93A7ykipOqqIS2s_TF5heM 1104
sugar/extra_func/gaussian_output.py sha256=RVyWbNhWp7t3XXatI5Su_DzWBjnwEj1TeQU_uxvqA8Q 5811
sugar/forcefield/__init__.py sha256=8872UJfcxE2T8IOn6PdKhrFU85WoY3iFQJZLyok9QXw 506
sugar/forcefield/amber_parameters.py sha256=vBK77omGDgnVKkH-f00LjhWujRD2k6omsqmjU52X_Dw 11559
sugar/forcefield/obabel_parameter_assign.py sha256=-5crUVn14ALEXfCmAm7uAyBl7U9V-eArMZ-JZ_8KkHs 2439
sugar/forcefield/potential.py sha256=l6A0CBk59uG0_HcOf52C323qalmPKS2xfwclV1o-YFE 12108
sugar/forcefield/uff4mof_parameter.py sha256=qyO970ZnmqGX1U14ROln2sG1-rWChVlvh8N4wPHybaY 28965
sugar/forcefield/uff4mof_parameter_assign.py sha256=YM8yH7EXdKnBr4oG-A_YYvisrxF8wX37smikRrmwk3g 34723
sugar/forcefield/uff_parameter.py sha256=N9CaNmVr5LJlDc44dk9WiiRvv73QoMzjFbdeS1M6zOk 11222
sugar/pywindow/__init__.py sha256=DJLpD7ZV6UiXderwyURbnhcgyaBHcT-GH-GU6OKDF4k 216
sugar/pywindow/io_tools.py sha256=bkCXpd2B2unH3q-cj5L3KBj2AMxRo6WGgUqhrA61mSY 17135
sugar/pywindow/molecular.py sha256=qVUzpkqLreWL-Zp3_gNOm6MqiVoswpBXrq0XWGA_9dQ 40132
sugar/pywindow/tables.py sha256=lZdELbtLhrtaP_qo02EEe224iSOxdA_0ct6nDzzhtG0 8390
sugar/pywindow/trajectory.py sha256=Dx3n95P4_2COz87LI9YOy4Z0OYG9s6vPgxXajo1Z3a8 73510
sugar/pywindow/utilities.py sha256=h0H6TEoa4Ujk3l9LEaRwz5s6nkzlpUh0-LjOE7YmFlY 80309
supramolecular_sugar-0.5.dist-info/LICENSE.md sha256=cHttKCxX9D_6rPlStnCTZjJvt_yEymQQCYeLYeiKleI 1066
supramolecular_sugar-0.5.dist-info/METADATA sha256=ErxHMJmogPEuzkxEc3-mfraKXTowq-T2B4UJ733j71A 759
supramolecular_sugar-0.5.dist-info/WHEEL sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo 92
supramolecular_sugar-0.5.dist-info/top_level.txt sha256=fbRIeY1jaZZkjKNK-Hm9scl_VobG3fa2kJBkYMOoelI 6
supramolecular_sugar-0.5.dist-info/RECORD — —

top_level.txt

sugar