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2024.1 chemfeat-2024.1-py3-none-any.whl

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Project: chemfeat
Version: 2024.1
Filename: chemfeat-2024.1-py3-none-any.whl
Download: [link]
Size: 28408
MD5: f3d372db9e22a7f208e6dcbc607edafa
SHA256: 08a2ffce2ab2019a959618245a4e64a26355ca2e025ab95513aff11d64f01342
Uploaded: 2024-05-27 12:28:01 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.3
Name: chemfeat
Version: 2024.1
Summary: Calculate feature vectors for molecules using cheminformatics libraries.
Author-Email: Jan-Michael Rye <jan-michael.rye[at]inria.fr>
Project-Url: Homepage, https://gitlab.inria.fr/jrye/chemfeat
Project-Url: Source, https://gitlab.inria.fr/jrye/chemfeat.git
Project-Url: Documentation, https://jrye.gitlabpages.inria.fr/chemfeat
Project-Url: Issues, https://gitlab.inria.fr/jrye/chemfeat/-/issues
License: MIT License Copyright (c) 2023, Inria Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.7
Requires-Dist: docstring-parser
Requires-Dist: padel-pywrapper
Requires-Dist: pandas
Requires-Dist: pyyaml
Requires-Dist: rdkit
Requires-Dist: simple-file-lock
Description-Content-Type: text/markdown
License-File: LICENSE.txt
[Description omitted; length: 8343 characters]

WHEEL

Wheel-Version: 1.0
Generator: hatchling 1.24.2
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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chemfeat/csv_wrapper.py sha256=NW5PlcFf-7QjR2Bs9TyykT0LM3ojv5R_AvYzWr337Vw 2442
chemfeat/database.py sha256=jdd4PpuRhzyAoa9g-wVxWQMsrbgHqw5XB6mIsydcdIg 16660
chemfeat/main.py sha256=zuacs9NstNWmGkZb3htUQiSsDYFpW89j5qnOBPX4ALA 8858
chemfeat/markdown.py sha256=s070X0Q3hi-z1f5sl3oKb3my_JV3702Kl21XDycAiKY 309
chemfeat/modules.py sha256=y7j9zudyMc-MuoVpw5pVFvWqTjz89GAOOsyja_DgbK8 2140
chemfeat/version.py sha256=LjcKAL5QqL3oo0nty0F_yLVbyeeo6eoVv3wqvNk7D00 273
chemfeat/features/__init__.py sha256=cEZ0Ijt2E0JLKY5wMA2jYocYsvNez7JKiHPpV2e2JAs 43
chemfeat/features/calculator.py sha256=AN5kw1k1LJT6FZ8rZ67wCwg8uQX8PbHIFac8luDpFBY 7500
chemfeat/features/manager.py sha256=0BbhEsl6L9gAy5TLIRwqFQHBzKwwb4QH8ZcnOjt9ztM 11102
chemfeat/features/calculators/__init__.py sha256=cEZ0Ijt2E0JLKY5wMA2jYocYsvNez7JKiHPpV2e2JAs 43
chemfeat/features/calculators/ecfp.py sha256=yUYbizDoELVO5YcTvhu4pLngsLs6twI9rf692MBdYik 1667
chemfeat/features/calculators/padel.py sha256=xIZ8kVd-4jWHx2a7m3SMZ-Xfij2s5wCflEzKfzcOCRc 5677
chemfeat/features/calculators/qed.py sha256=iwccpqOtCjgFUewXkLinQMS0CEeyfOb2rGmxPBuOl20 1432
chemfeat/features/calculators/rdkdesc.py sha256=XcbCxY1G5iWA_Wa75H7M_ogiXeUqqh-22e1ts_W8VL0 1369
chemfeat/features/calculators/rdkfp.py sha256=MFfW6wzk5aDFV84hgNRfk7Q66U2yuSk2QqyTfvZEqJ4 1331
chemfeat/features/calculators/secfp.py sha256=13mNYdP1AjzCs3f5eutPRi_DATUWaG26Aa7cvQf-Hqw 1543
chemfeat-2024.1.dist-info/METADATA sha256=8C26jaDsT8jk76D8BAHfqJYQg6nNcowBp2tBS9PXU7o 10330
chemfeat-2024.1.dist-info/WHEEL sha256=zEMcRr9Kr03x1ozGwg5v9NQBKn3kndp6LSoSlVg-jhU 87
chemfeat-2024.1.dist-info/entry_points.txt sha256=03CijV2ZgIFbTDLl0Ag_4XKO9WR877m9mkzatzsWW_s 48
chemfeat-2024.1.dist-info/licenses/LICENSE.txt sha256=7ZVgA-N1yya8Qwzr9ZjpHrjE82k8WeK_bjdWVOm4qBk 1063
chemfeat-2024.1.dist-info/RECORD — —

entry_points.txt

[console_scripts]
chemfeat = chemfeat.main:main