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polypharm

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0.4.3 polypharm-0.4.3-py3-none-any.whl

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Project: polypharm
Version: 0.4.3
Filename: polypharm-0.4.3-py3-none-any.whl
Download: [link]
Size: 17954
MD5: 7f06b1abe6ca1a0840a4be31d9568ca4
SHA256: 0c6f46185c3131ba288674126b25de566d5945c3495ae21272040e66311935f5
Uploaded: 2024-05-06 21:37:10 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: polypharm
Version: 0.4.3
Summary: A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach.
Author-Email: Mauricio Bedoya <mbedoya[at]ucm.cl>, Francisco Adasme <fadasme[at]ucm.cl>
Project-Url: Homepage, http://polypharm.rtfd.io/
Project-Url: Repository, https://github.com/ucm-lbqc/polypharm
License: MIT License Copyright (c) 2023 Mauricio Bedoya 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.
Keywords: computational-chemistry,polypharmacology,molecular-docking,induced-fit,free-energy-calculations
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.9
Requires-Dist: pandas (>=1.4.3)
Requires-Dist: jinja2 (>=3.1.2)
Requires-Dist: black; extra == "dev"
Requires-Dist: isort; extra == "dev"
Requires-Dist: sphinx; extra == "dev"
Requires-Dist: sphinx-rtd-theme; extra == "dev"
Provides-Extra: dev
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 3158 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
polypharm/__init__.py sha256=wZj-1ZYDsrETs_l3R5FXt_YNhQWDCveDpmK-xv1cJC8 157
polypharm/__main__.py sha256=QNY-YaHdXKP-VWb5cmZXPmvaVLBX24noJjMs0fVzw_s 9519
polypharm/concurrency.py sha256=sDfbaI8j_efhUzYJ4tfWQ3kwFNUH1amM6GBFkaRhPwk 4171
polypharm/helpers.py sha256=aW7Sve98SL6HmG4ELufKmJolWdXVPWzdm6V0Wr3L5aY 3191
polypharm/polypharm.py sha256=cgFBqApi15WfpW0c_rFBSFKwsFObGJfkSGP-9nG7qm0 18482
polypharm/scripts/report.py sha256=cAmoUv9IBY9sa2JgDqtfWK6cptJM4FLjmzmIh2s-HBI 2841
polypharm/templates/ifd.inp sha256=UahbeGr0aBQSyLVtTIjp2fDOF8iB81ZlzjbC8Dh4EW8 1248
polypharm-0.4.3.dist-info/LICENSE sha256=hIloV6hLBQwkwd2qC8eAcSIyDDBkSlF7PLno97uwwzE 1072
polypharm-0.4.3.dist-info/METADATA sha256=tGCEbvCg5tBjYodca4sP89cReNJ7oL9rn5LjEiHHsK4 5477
polypharm-0.4.3.dist-info/WHEEL sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ 92
polypharm-0.4.3.dist-info/entry_points.txt sha256=_YtR849m51YIb25QfRYCHixzbltuombV0022N89r9NM 54
polypharm-0.4.3.dist-info/top_level.txt sha256=NvgrkMYIiCXrr4KHMdIIt9YfoG7Y08H7WgL2MvJkXzM 10
polypharm-0.4.3.dist-info/RECORD — —

top_level.txt

polypharm

entry_points.txt

[console_scripts]
polypharm = polypharm.__main__:main