biobb-chemistry 1.0.5

biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.

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.

Version

v1.0.5 May 2019 Release

Installation

Using PIP:

• Installation:

    pip install "biobb_chemistry>=1.0.4"
  

• Usage: Python API documentation

Using ANACONDA:

• Installation:

    conda install -c bioconda "biobb_chemistry>=1.0.4"
  

• Usage: With conda installation BioBBs can be used with the Python API documentation and the Command Line documentation

Using DOCKER:

• Installation:

    docker pull mmbirb/biobb_chemistry:latest
  

• Usage:

    docker run mmbirb/biobb_chemistry:latest <command>
  

Using SINGULARITY:

• Installation:

    singularity pull shub://bioexcel/biobb_chemistry
  

• Usage:

    singularity exec bioexcel-biobb_chemistry-master-latest.simg <command>
  

The command list and specification can be found at the Command Line documentation.

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 675728).

• (c) 2015-2018 Barcelona Supercomputing Center
• (c) 2015-2018 Institute for Research in Biomedicine

Licensed under the Apache License 2.0, see the file LICENSE for details.