Metadata-Version: 2.1
Name: contact-map
Version: 0.7.0
Summary: Contact maps based on MDTraj
Home-page: https://github.com/dwhswenson/contact_map
Author: David W.H. Swenson and Sander Roet
Author-email: dwhs@hyperblazer.net, sanderroet@hotmail.com
License: LGPL 2.1+
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        # Contact Map Explorer
        
        This package provides tools for analyzing and exploring contacts
        (residue-residue and atom-atom) from a trajectory generated by molecular
        dynamics. It builds on the excellent tools provided by
        [MDTraj](http://mdtraj.org).
        
        Contacts can be an important tool for defining (meta)stable states in
        processes involving biomolecules. For example, an analysis of contacts can
        be particularly useful when defining bound states during a binding processes
        between proteins, DNA, and small molecules (such as potential drugs).
        
        The contacts analyzed by Contact Map Explorer can be either intermolecular or
        intramolecular, and can be analyzed on a residue-residue basis or an atom-atom
        basis.
        
        This package makes it very easy to answer questions like:
        
        * What contacts are present in a trajectory?
        * Which contacts are most common in a trajectory?
        * What is the difference between the frequency of contacts in one trajectory
          and another?  (Or with a specific frame, such as a PDB entry.)
        * For a particular residue-residue contact pair of interest, which atoms are
          most frequently in contact?
        
        It also facilitates visualization of the contact matrix, with colors
        representing the fraction of trajectory time that the contact was present.
        
        Full documentation is at http://contact-map.readthedocs.io/.
        
        Try it out online: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/dwhswenson/contact_map/master?filepath=%2Fexamples) (Note: the performance of the online servers can vary widely.)
        
        ## Installation
        
        The easiest way to install is with `conda`. Conda is a powerful package and
        environment management system. If you do not already have a highly
        customized Python environment, we recommend starting by installing `conda`,
        either in the [full anaconda
        distribution](https://www.anaconda.com/download/) or the [smaller-footprint
        miniconda](https://conda.io/miniconda.html). This package is distributed
        through the [conda-forge](http://conda-forge.org) channel; install it with:
        
        ```bash
        conda install -c conda-forge contact_map
        ```
        
        If you don't want to use `conda`, you can also use `pip` (via a more
        complicated process) or do a developer install. See the [installation
        documentation](http://contact-map.readthedocs.io/en/latest/installing.html)
        for details.
        
        ## Support and development
        
        Contact Map Explorer is an open source project, released under the GNU LGPL,
        version 2.1 or (at your option) any later version. Development takes place
        in public at https://github.com/dwhswenson/contact_map; your contributions
        would be welcome!
        
        If you have suggestions or bug reports, please [raise an issue on our GitHub
        issue page](https://github.com/dwhswenson/contact_map/issues).
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)
Classifier: Operating System :: POSIX
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
