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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.


v3.7.0 2021.3


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.



  • Installation:

      docker pull
  • Usage:

      docker run <command>


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

  • Installation:

      singularity pull --name biobb_chemistry.sif shub://bioexcel/biobb_chemistry
  • Usage:

      singularity exec biobb_chemistry.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.

Project details

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Files for biobb-chemistry, version 3.7.0
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Filename, size biobb_chemistry-3.7.0-py3-none-any.whl (43.3 kB) File type Wheel Python version py3 Upload date Hashes View

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