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        "description": "[![](https://readthedocs.org/projects/biobb-chemistry/badge/?version=latest)](https://biobb-chemistry.readthedocs.io/en/latest/?badge=latest)\n[![](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat)](https://anaconda.org/bioconda/biobb_chemistry)\n[![](https://quay.io/repository/biocontainers/biobb_io/status)](https://hub.docker.com/r/mmbirb/biobb_chemistry)\n[![](https://www.singularity-hub.org/static/img/hosted-singularity--hub-%23e32929.svg)](https://www.singularity-hub.org/collections/2886)\n[![](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)\n\n# biobb_chemistry\n\n### Introduction\nBiobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.\nBiobb (BioExcel building blocks) packages are Python building blocks that\ncreate new layer of compatibility and interoperability over popular\nbioinformatics tools.\nThe latest documentation of this package can be found in our readthedocs site:\n[latest API documentation](http://biobb_chemistry.readthedocs.io/en/latest/).\n\n### Version\nv1.0.8 May 2019 Release\n\n### Installation\nUsing PIP:\n* Installation:\n\n\n        pip install \"biobb_chemistry>=1.0.8\"\n\n\n* Usage: [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html)\n\nUsing ANACONDA:\n\n* Installation:\n\n\n        conda install -c bioconda \"biobb_chemistry>=1.0.8\"\n\n\n* Usage: With conda installation BioBBs can be used with the [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html) and the [Command Line documentation](https://biobb-chemistry.readthedocs.io/en/latest/command_line.html)\n\nUsing DOCKER:\n\n* Installation:\n\n\n        docker pull mmbirb/biobb_chemistry:latest\n\n\n* Usage:\n\n\n        docker run mmbirb/biobb_chemistry:latest <command>\n\nUsing SINGULARITY:\n\n* Installation:\n\n\n        singularity pull shub://bioexcel/biobb_chemistry\n\n\n* Usage:\n\n\n        singularity exec bioexcel-biobb_chemistry-master-latest.simg <command>\n\n\nThe command list and specification can be found at the [Command Line documentation](https://biobb-chemistry.readthedocs.io/en/latest/command_line.html).\n\n\n### Copyright & Licensing\nThis software has been developed in the MMB group (http://mmb.irbbarcelona.org) at the\nBSC [http://www.bsc.es](http://www.bsc.es/) & IRB [https://www.irbbarcelona.org](https://www.irbbarcelona.org/) for the European BioExcel [http://bioexcel.eu](http://bioexcel.eu/), funded by the European Commission (EU H2020 [675728](http://cordis.europa.eu/projects/675728)).\n\n* (c) 2015-2018 [Barcelona Supercomputing Center](https://www.bsc.es/)\n* (c) 2015-2018 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)\n\nLicensed under the\n[Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.\n\n![](https://bioexcel.eu/wp-content/uploads/2015/12/Bioexcell_logo_1080px_transp.png \"Bioexcel\")\n\n\n",
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