biobb_flexserv

Introduction

biobb_flexserv is a BioBB category for biomolecular flexibility studies on protein 3D structures. biobb_flexserv allows the generation of protein conformational ensembles from 3D structures and the analysis of its molecular flexibility. It is based on the work included in the FlexServ server (https://mmb.irbbarcelona.org/FlexServ/, Camps et. al., FlexServ: an integrated tool for the analysis of protein flexibility, Bioinformatics, Volume 25, Issue 13, 1 July 2009, Pages 1709–1710, https://doi.org/10.1093/bioinformatics/btp304). 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

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_flexserv>=5.0.0"
  

• Usage: Python API documentation

Using ANACONDA:

• Installation:

    conda install -c bioconda "biobb_flexserv>=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_flexserv:5.0.0--pypl5321hdfd78af_0
  

• Usage:

    docker run quay.io/biocontainers/biobb_flexserv:5.0.0--pypl5321hdfd78af_0
  

Using SINGULARITY:

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

• Installation:

    singularity pull --name biobb_flexserv.sif https://depot.galaxyproject.org/singularity/biobb_flexserv:5.0.0--pypl5321hdfd78af_0
  

• Usage:

    singularity exec biobb_flexserv.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, EU HORIZON-EUROHPC-JU 101093290).

• (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.