biobb-vs 5.0.0

Biobb_vs is the Biobb module collection to perform virtual screening studies.

biobb_vs

Introduction

Biobb_vs is the Biobb module collection to perform virtual screening studies. 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.

At the time of publishing the current version, autodock_vina has not been compiled for the new ARM mac M1/M2 chips. So the vina.autodock_vina_run only work in these computers through docker containers.

Version

v5.0.0 2024.1

Installation

Using PIP:

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

• Installation:

    pip install "biobb_vs>=5.0.0"
  

• Usage: Python API documentation

Using ANACONDA:

• Installation:

    conda install -c bioconda "biobb_vs>=5.0.0"
  

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

Using DOCKER:

• Installation:

    docker pull quay.io/biocontainers/biobb_vs:5.0.0--pyhdfd78af_0
  

• Usage:

    docker run quay.io/biocontainers/biobb_vs:5.0.0--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_vs.sif https://depot.galaxyproject.org/singularity/biobb_vs:5.0.0--pyhdfd78af_0
  

• Usage:

    singularity exec biobb_vs.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).

• (c) 2015-2024 Barcelona Supercomputing Center
• (c) 2015-2024 Institute for Research in Biomedicine

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