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biobb_cmip is the Biobb module collection to compute classical molecular interaction potentials.

Project description

biobb_cmip

Introduction

Biobb_cmip is the Biobb module collection to compute classical molecular interaction potentials. 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

v4.0.0 2023.2

Installation

Using PIP:

Important: PIP only installs the package. All the dependencies must be installed separately. To perform a complete installation, please use ANACONDA, DOCKER or SINGULARITY.

Using ANACONDA:

Using DOCKER:

  • Installation:

      docker pull quay.io/biocontainers/biobb_cmip:4.0.0--pyhdfd78af_0
    
  • Usage:

      docker run quay.io/biocontainers/biobb_cmip:4.0.0--pyhdfd78af_0 <command>
    

Using SINGULARITY:

MacOS users: it's strongly recommended to avoid Singularity and use Docker as containerization system.

  • Installation:

      singularity pull --name biobb_cmip.sif https://depot.galaxyproject.org/singularity/biobb_cmip:4.0.0--pyhdfd78af_0
    
  • Usage:

      singularity exec biobb_cmip.sif <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 at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

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

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