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

Project description



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.


v1.0.6 May 2019 Release


Using PIP:



  • Installation:

      docker pull mmbirb/biobb_chemistry:latest
  • Usage:

      docker run mmbirb/biobb_chemistry:latest <command>


  • 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 ( at the BSC ( & IRB ( for the European BioExcel (, funded by the European Commission (EU H2020 675728).

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

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biobb_chemistry-1.0.6-py3-none-any.whl (34.3 kB view hashes)

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