{ "info": { "author": "David W.H. Swenson", "author_email": "dwhs@hyperblazer.net", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)", "Operating System :: Microsoft :: Windows", "Operating System :: POSIX", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry" ], "description": "|Documentation Status| |Linux Build Status| |Windows Build status|\n|Coverage Status| |PyPI| |conda-forge|\n\n|Codacy Badge| |Maintainability|\n\nContact Maps\n============\n\nThis package provides tools for analyzing and exploring contacts\n(residue-residue and atom-atom) from a trajectory generated by molecular\ndynamics. It builds on the excellent tools provided by\n`MDTraj `__.\n\nContacts can be an important tool for defining (meta)stable states in\nprocesses involving biomolecules. For example, an analysis of contacts\ncan be particularly useful when defining bound states during a binding\nprocesses between proteins, DNA, and small molecules (such as potential\ndrugs).\n\nThe contacts analyzed by ``contact_map`` can be either intermolecular or\nintramolecular, and can be analyzed on a residue-residue basis or an\natom-atom basis.\n\nThis package makes it very easy to answer questions like:\n\n- What contacts are present in a trajectory?\n- Which contacts are most common in a trajectory?\n- What is the difference between the frequency of contacts in one\n trajectory and another? (Or with a specific frame, such as a PDB\n entry.)\n- For a particular residue-residue contact pair of interest, which\n atoms are most frequently in contact?\n\nIt also facilitates visualization of the contact matrix, with colors\nrepresenting the fraction of trajectory time that the contact was\npresent.\n\nFull documentation is at http://contact-map.readthedocs.io/.\n\nInstallation\n------------\n\nThe easiest way to install is with ``conda``. Conda is a powerful\npackage and environment management system. If you do not already have a\nhighly customized Python environment, we recommend starting by\ninstalling ``conda``, either in the `full anaconda\ndistribution `__ or the\n`smaller-footprint miniconda `__. This\npackage is distributed through the\n`conda-forge `__ channel; install it with:\n\n.. code:: bash\n\n conda install -c conda-forge contact_map\n\nIf you don't want to use ``conda``, you can also use ``pip`` (via a more\ncomplicated process) or do a developer install. See the `installation\ndocumentation `__\nfor details.\n\nSupport and development\n-----------------------\n\n``contact_map`` is an open source project, released under the GNU LGPL,\nversion 2.1 or (at your option) any later version. Development takes\nplace in public at https://github.com/dwhswenson/contact\\_map; your\ncontributions would be welcome!\n\nIf you have suggestions or bug reports, please `raise an issue on our\nGitHub issue page `__.\n\n.. |Documentation Status| image:: https://readthedocs.org/projects/contact-map/badge/?version=latest\n :target: http://contact-map.readthedocs.io/en/latest/?badge=latest\n.. |Linux Build Status| image:: https://travis-ci.org/dwhswenson/contact_map.svg?branch=master\n :target: https://travis-ci.org/dwhswenson/contact_map\n.. |Windows Build status| image:: https://ci.appveyor.com/api/projects/status/em3fo96sjrg2vmcc/branch/master?svg=true\n :target: https://ci.appveyor.com/project/dwhswenson/contact-map/branch/master\n.. |Coverage Status| image:: https://coveralls.io/repos/github/dwhswenson/contact_map/badge.svg?branch=master\n :target: https://coveralls.io/github/dwhswenson/contact_map?branch=master\n.. |PyPI| image:: https://img.shields.io/pypi/v/contact-map.svg\n 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