{
    "info": {
        "author": "Ravi RT Merugu",
        "author_email": "rrmerugu@gmail.com",
        "bugtrack_url": null,
        "classifiers": [],
        "description": "# rsquarelabs-core\n\n[![Build Status](https://travis-ci.org/rsquarelabs/rsquarelabs-core.svg?branch=dev)](https://travis-ci.org/rsquarelabs/rsquarelabs-core)\n[![Requirements Status](https://requires.io/github/rsquarelabs/rsquarelabs-core/requirements.svg?branch=dev)](https://requires.io/github/rsquarelabs/rsquarelabs-core/requirements/?branch=dev)\n\n![rsquarelabs-core hero ](_docs/images/rsquarelabs-hero.jpg)\n\nThis is the library of automation pipeline modules\n\n[Website](http://rsquarelabs.org) |\n[Documentation](https://github.com/rsquarelabs/rsquarelabs-core/wiki/) |\n[Installation](https://github.com/rsquarelabs/rsquarelabs-core/wiki#installation) |\n[Mailing List](https://groups.google.com/d/forum/rsquarelabs-core) |\n[Gitter Chat](https://gitter.im/rsquarelabs/rsquarelabs-core)\n\n\n## Summary\n- [**Install**](#install)\n- [**Features**](#features)\n- [**Usage**](#usage)\n- [**Why rsquarelabs-core?**](#why-rsquarelabs-core)\n- [**Community**](#community)\n- [**Roadmap**](#roadmap)\n- [**Support**](#support)\n- [**License**](#license)\n\n\n## Install\n```\npip install rsquarelabs-core\n```\n**we currently support python 2.7 only**\n\n## Usage\n```\n# first: import the class that does protein-ligand minimisation\nfrom rsquarelabs_core.engines.gromacs import ProteinLigMin\n\n# Create and object with input files \nobj = ProteinLigMin(\n    ligand_file='ligand.gro',\n    ligand_topology_file='ligand.itp',\n    protein_file='protein.pdb',\n    working_dir='./',\n    verbose=True,\n    quiet=False\n)\n\n# call the method you want to start with\nobj.create_topology()\nobj.prepare_system()\nobj.write_em_mdp()\nobj.add_ions()\nobj.write_emreal_mdp()\nobj.minimize()\n\n \n\n```\n\n## Features\n1. Start a light weight webserver\n2. commands for /usr/local/bin/\n\n## Why rsquarelabs-core\n1. scaffolding the project\n2. project management\n3. Tracking the project via webclient\n\n\n## Community\nWant to join an open source project? Now it's your chance!\n\nDon't know what you want to help out with? Well here are some areas that we could use help with:\n\n- rsquarelabs-core scientific thoughts,\n- rsquarelabs-core [technical stack](_docs/notes/technical-stack.md)\n- rsquarelabs-core code - see [milestones](https://github.com/rsquarelabs/rsquarelabs-core/milestones) and [issues](https://github.com/rsquarelabs/rsquarelabs-core/issues) for more\n- rsquarelabs-core [documentation](https://github.com/rsquarelabs/rsquarelabs-core/wiki), [tutorials](https://github.com/rsquarelabs/rsquarelabs-core/wiki/Tutorials) and [examples](https://github.com/rsquarelabs/rsquarelabs-core/wiki/Examples)\n- rsquarelabs-core [website](http://rsquarelabs.org)\n- If you want to join our community as a contributor, please leave a message as [@rrmerugu](https://twitter.com/rrmerugu)\n\n\n\n## RoadMap\nYou can find a detailed Roadmap of rsquarelabs-core [here](https://github.com/rsquarelabs/rsquarelabs-core/milestones).\n\n## Support\nWe support universties and research labs to install, configure and setup rl-core\n\n## License",
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        "keywords": "Computational Biology,Molecular Modelling,Bioinformatics,Automation",
        "license": "UNKNOWN",
        "maintainer": null,
        "maintainer_email": null,
        "name": "rsquarelabs-core",
        "package_url": "https://pypi.org/project/rsquarelabs-core/",
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        "summary": "This is the library of automation pipeline modules developed at RSQUARE LABS.",
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