{ "info": { "author": "Martin Larralde", "author_email": "martin.larralde@ens-cachan.fr", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "Intended Audience :: Developers", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: OS Independent", "Programming Language :: Python", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "dockerasmus\n=======================================\n*docking itself through university*\n\n|version| |docs| |pyversions| |gl| |build| |coverage| |license| |grade| |wheel|\n\n\n.. |version| image:: https://img.shields.io/pypi/v/dockerasmus.svg \n :target: https://pypi.python.org/pypi/dockerasmus\n\n.. |docs| image:: http://readthedocs.org/projects/dockerasmus/badge/?version=latest\n :target: http://dockerasmus.readthedocs.io/en/latest/?badge=latest\n\n.. |pyversions| image:: https://img.shields.io/pypi/pyversions/dockerasmus.svg \n :target: https://pypi.python.org/pypi/dockerasmus\n\n.. |build| image:: https://gitlab.com/althonos/dockerasmus/badges/master/build.svg\n :target: https://gitlab.com/althonos/dockerasmus/pipelines?scope=branches\n\n.. |coverage| image:: https://img.shields.io/codecov/c/token/eNxJwF5lhn/gitlab/althonos/dockerasmus.svg\n :target: https://codecov.io/gl/althonos/dockerasmus\n\n.. |gl| image:: https://img.shields.io/badge/repository-gitlab-orange.svg\n :target: https://gitlab.com/althonos/dockerasmus\n\n.. |license| image:: https://img.shields.io/badge/license-GPLv3-blue.svg\n :target: https://choosealicense.com/licenses/gpl-3.0/\n\n.. |grade| image:: https://api.codacy.com/project/badge/Grade/87e03271b04e4154a3b513bddb0d08bc\n :target: https://www.codacy.com/app/althonos/dockerasmus\n\n.. |wheel| image:: https://img.shields.io/pypi/wheel/dockerasmus.svg \n :target: https://pypi.python.org/pypi/dockerasmus\n\n\nIntroduction\n------------\n\n``dockerasmus`` is a version-agnostic Python module that was created\nto quickly solve docking problems, as part of a Python assignment from\nthe M1 BIBS of the Universit\u00e9 Paris-Saclay.\n\n``dockerasmus`` provides a generic implementation of a scoring function,\nwhich can be used with several *components* to compute the score of\na docking conformation involving two proteins. It is backend agnostic, and\nevery scoring component can be rewritten with any library supporting\n``numpy`` arrays.\n\n\n\nExample\n-------\n\nUse ``dockerasmus`` to compute the score of the barnase-barstar complex\nusing the scoring function defined by `Cornell et al\n`_:\n\n.. code:: python\n\n from dockerasmus.pdb import Protein\n from dockerasmus.score import ScoringFunction, components\n\n # Import the pdb files (supports gzipped files or plain .pdb)\n barnase = Protein.from_pdb_file(\"tests/data/barnase.native.pdb.gz\")\n barstar = Protein.from_pdb_file(\"tests/data/barstar.native.pdb.gz\")\n\n # Create a scoring function with two components\n scoring_function = ScoringFunction(components.LennardJones,\n components.Coulomb)\n\n # Call the scoring function on the barnase (receptor)\n # and the barstar (ligand)\n scoring_function(barnase, barstar) # -84.94...\n\n\nAPI\n---\n\n``dockerasmus`` provides several submodules:\n\n* a parser & object model for the Protein Data Bank (``dockerasmus.pdb``)\n* a scoring library (``dockerasmus.score``)\n* a soft 3D engine for spatial transformations (``dockerasmus.spatial``)\n\nSee the `API reference `_\nfrom the online documentation to get more details.\n\n\nLicense\n-------\n\n``dockerasmus`` is fully open-source and is released under the GPLv3.\n", "description_content_type": null, "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://gitlab.com/althonos/dockerasmus", "keywords": "bioinformatics", "license": "GPLv3", "maintainer": "", "maintainer_email": "", "name": "dockerasmus", "package_url": "https://pypi.org/project/dockerasmus/", "platform": "", "project_url": "https://pypi.org/project/dockerasmus/", "project_urls": { "Homepage": "https://gitlab.com/althonos/dockerasmus" }, "release_url": "https://pypi.org/project/dockerasmus/0.1.1/", "requires_dist": null, "requires_python": "", "summary": "An easy to use docking library.", "version": 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