Metadata-Version: 2.1
Name: biobb_chemistry
Version: 3.0.0
Summary: Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
Home-page: https://github.com/bioexcel/biobb_chemistry
Author: Biobb developers
Author-email: genis.bayarri@irbbarcelona.org
License: UNKNOWN
Project-URL: Documentation, https://biobb-chemistry.readthedocs.io/en/latest/
Project-URL: Bioexcel, https://bioexcel.eu/
Description: [![](https://readthedocs.org/projects/biobb-chemistry/badge/?version=latest)](https://biobb-chemistry.readthedocs.io/en/latest/?badge=latest)
        [![](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat)](https://anaconda.org/bioconda/biobb_chemistry)
        [![](https://quay.io/repository/biocontainers/biobb_io/status)](https://quay.io/repository/biocontainers/biobb_chemistry)
        [![](https://www.singularity-hub.org/static/img/hosted-singularity--hub-%23e32929.svg)](https://www.singularity-hub.org/collections/2886)
        [![](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)
        
        # biobb_chemistry
        
        ### Introduction
        Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.
        Biobb (BioExcel building blocks) packages are Python building blocks that
        create new layer of compatibility and interoperability over popular
        bioinformatics tools.
        The latest documentation of this package can be found in our readthedocs site:
        [latest API documentation](http://biobb_chemistry.readthedocs.io/en/latest/).
        
        ### Version
        v3.0.0 2020.1
        
        ### Installation
        Using PIP:
        * Installation:
        
        
                pip install "biobb_chemistry>=3.0.0"
        
        
        * Usage: [Python API documentation](https://biobb-chemistry.readthedocs.io/en/latest/modules.html)
        
        Using ANACONDA:
        
        * Installation:
        
        
                conda install -c bioconda "biobb_chemistry>=3.0.0"
        
        
        * 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)
        
        Using DOCKER:
        
        * Installation:
        
        
                docker pull quay.io/biocontainers/biobb_chemistry:3.0.0--py_0
        
        
        * Usage:
        
        
                docker run quay.io/biocontainers/biobb_chemistry:3.0.0--py_0 <command>
        
        Using SINGULARITY:
        
        **MacOS users**: it's strongly recommended to avoid Singularity and use **Docker** as containerization system.
        
        * Installation:
        
        
                singularity pull --name biobb_chemistry.sif shub://bioexcel/biobb_chemistry
        
        
        * Usage:
        
        
                singularity exec biobb_chemistry.sif <command>
        
        
        The command list and specification can be found at the [Command Line documentation](https://biobb-chemistry.readthedocs.io/en/latest/command_line.html).
        
        
        ### Copyright & Licensing
        This software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)).
        
        * (c) 2015-2020 [Barcelona Supercomputing Center](https://www.bsc.es/)
        * (c) 2015-2020 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)
        
        Licensed under the
        [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.
        
        ![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png "Bioexcel")
        
Keywords: Bioinformatics Workflows BioExcel Compatibility
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Requires-Python: ==3.7.*
Description-Content-Type: text/markdown
