alchemlyb

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2.2.0 alchemlyb-2.2.0-py3-none-any.whl

Wheel Details

Project: alchemlyb
Version: 2.2.0
Filename: alchemlyb-2.2.0-py3-none-any.whl
Download: [link]
Size: 95688
MD5: 824db0dea205039e9e80ebab8c20a7d6
SHA256: 1ac8ac5e19368aab99e2187fb90b8f2fd0195e4f881edddb403d1179ecd1d02d
Uploaded: 2024-04-06 19:25:31 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: alchemlyb
Version: 2.2.0
Summary: the simple alchemistry library
Author: David Dotson
Author-Email: dotsdl[at]gmail.com
Maintainer: Oliver Beckstein
Maintainer-Email: orbeckst[at]gmail.com
License: BSD
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
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
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.9
Requires-Dist: numpy
Requires-Dist: pandas (>=2.1)
Requires-Dist: pymbar (>=4)
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: matplotlib
Requires-Dist: loguru
Requires-Dist: pyarrow
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS
[Description omitted; length: 3815 characters]

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top_level.txt

alchemlyb