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        "author": "Rajendra Kumar",
        "author_email": "rjdkmr@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Environment :: Console",
            "Intended Audience :: Developers",
            "Intended Audience :: End Users/Desktop",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
            "Natural Language :: English",
            "Operating System :: MacOS",
            "Operating System :: POSIX :: Linux",
            "Topic :: Scientific/Engineering :: Bio-Informatics"
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        "description": "\n.. image:: https://travis-ci.org/rjdkmr/gmx_clusterByFeatures.svg?branch=master\n    :target: https://travis-ci.org/rjdkmr/gmx_clusterByFeatures\n\n.. image:: https://readthedocs.org/projects/gmx-clusterbyfeatures/badge/?version=latest\n    :target: https://gmx-clusterbyfeatures.readthedocs.io/en/latest/?badge=latest\n    :alt: Documentation Status\n\ngmx_clusterByFeatures\n=====================\nIt can be used to cluster the conformations of a molecule in a molecular dynamics\ntrajectory using collection of features. The features could be any quantity as a\nfunction of time such as Projections of eigenvector from PCA or dihedral-PCA,\ndistances, angles, channel radius etc.\n\n**See details at:** `gmx_clusterByFeatures homepage <https://gmx-clusterbyfeatures.readthedocs.io>`_\n\n.. note:: It is developed for **GROMACS MD trajectory.** However, it can be used with\n  any other trajectory format after converting it to GROMACS format trajectory.\n\nInstallation on Linux and MacOS\n-------------------------------\n\n.. code-block:: bash\n\n    sudo pip3 install gmx-clusterByFeatures\n\nNo dependency on GROMACS. Install and use it.\n\nFor more details, visit `download and installation <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/install.html>`_ section. \n\nUsage\n-----------\n\n.. list-table:: List of sub-commands available in gmx_clusterByFeatures\n    :widths: 1, 4\n    :header-rows: 1\n    :name: commands-table\n\n    * - Command\n      - Function\n\n    * - `cluster <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/cluster.html>`_\n      - Main module to perform clustering\n\n    * - `featuresplot <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/featuresplot.html>`_\n      - Feature vs Feature plot to check quality of clustering\n\n    * - `distmat <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/distmat.html>`_\n      - Distance-matrix related calculations\n\n    * - `matplot <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/matplot.html>`_\n      - To visulaize/plot matrix obtained from ``distmat``\n\n    * - `hole <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/hole.html>`_\n      - To calculate cavity/channel radius using HOLE program\n\n    * - `holeplot <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/holeplot.html>`_\n      - To calculate average and plot hole output radius file\n\n    * - `holefeatures <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/holefeatures.html>`_\n      - To write radius as a features for clustering\n\n    * - `holeclustersplot <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/commands/holeclustersplot.html>`_\n      - To plot or write radius for clusters separately\n\nFor more details, visit `usage <https://gmx-clusterbyfeatures.readthedocs.io/en/latest/usage.html>`_ section. \n\n\n",
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        "keywords": "Molecular Modeling,Molecular Dynamics Simulations,Computational Chemistry,Computational Biophysics",
        "license": "GNU General Public License v3 (GPLv3)",
        "maintainer": "",
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        "name": "gmx-clusterByFeatures",
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