:orphan: .. only available via index, not via toctree .. title:: Package Recipe 'biobb_chemistry' .. highlight: bash biobb_chemistry =============== .. conda:recipe:: biobb_chemistry :replaces_section_title: :noindex: Biobb\_chemistry is the Biobb module collection to perform chemical conversions. :homepage: https://github.com/bioexcel/biobb_chemistry :license: APACHE / Apache Software License :recipe: /`biobb_chemistry `_/`meta.yaml `_ \# biobb\_chemistry \#\#\# Introduction 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\: \[latest API documentation\]\(http\:\/\/biobb\_chemistry.readthedocs.io\/en\/latest\/\). \#\#\# Copyright \& Licensing This software has been developed in the \[MMB group\]\(http\:\/\/mmb.irbbarcelona.org\) at the \[BSC\]\(http\:\/\/www.bsc.es\/\) \& \[IRB\]\(https\:\/\/www.irbbarcelona.org\/\) for the \[European BioExcel\]\(http\:\/\/bioexcel.eu\/\)\, funded by the European Commission \(EU H2020 \[823830\]\(http\:\/\/cordis.europa.eu\/projects\/823830\)\, EU H2020 \[675728\]\(http\:\/\/cordis.europa.eu\/projects\/675728\)\). \* \(c\) 2015\-2023 \[Barcelona Supercomputing Center\]\(https\:\/\/www.bsc.es\/\) \* \(c\) 2015\-2023 \[Institute for Research in Biomedicine\]\(https\:\/\/www.irbbarcelona.org\/\) Licensed under the \[Apache License 2.0\]\(https\:\/\/www.apache.org\/licenses\/LICENSE\-2.0\)\, see the file LICENSE for details. \!\[\]\(https\:\/\/bioexcel.eu\/wp\-content\/uploads\/2019\/04\/Bioexcell\_logo\_1080px\_transp.png \"Bioexcel\"\) .. conda:package:: biobb_chemistry |downloads_biobb_chemistry| |docker_biobb_chemistry| :versions: .. raw:: html
4.1.0-04.0.0-14.0.0-03.9.0-03.8.0-13.8.0-03.7.0-03.6.0-03.5.0-0 ``4.1.0-0``,  ``4.0.0-1``,  ``4.0.0-0``,  ``3.9.0-0``,  ``3.8.0-1``,  ``3.8.0-0``,  ``3.7.0-0``,  ``3.6.0-0``,  ``3.5.0-0``,  ``3.0.2-0``,  ``3.0.1-0``,  ``3.0.0-0``,  ``2.0.2-0``,  ``2.0.1-0``,  ``2.0.0-0``,  ``1.0.8-0``,  ``1.0.7-0``,  ``1.0.6-0``,  ``1.0.5-0``,  ``1.0.4-0`` .. raw:: html
:depends acpype: ``2022.7.21`` :depends ambertools: ``>=22.0`` :depends biobb_common: ``4.1.0`` :depends openbabel: ``3.1.1`` :depends python: ``>=3.8`` :requirements: .. rubric:: Installation You need a conda-compatible package manager (currently either `micromamba `_, `mamba `_, or `conda `_) and the Bioconda channel already activated (see :ref:`set-up-channels`). While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see `here `_ for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others. Given that you already have a conda environment in which you want to have this package, install with:: mamba install biobb_chemistry and update with:: mamba update biobb_chemistry To create a new environment, run:: mamba create --name myenvname biobb_chemistry with ``myenvname`` being a reasonable name for the environment (see e.g. the `mamba docs `_ for details and further options). Alternatively, use the docker container:: docker pull quay.io/biocontainers/biobb_chemistry: (see `biobb_chemistry/tags`_ for valid values for ````) .. |downloads_biobb_chemistry| image:: https://img.shields.io/conda/dn/bioconda/biobb_chemistry.svg?style=flat :target: https://anaconda.org/bioconda/biobb_chemistry :alt: (downloads) .. |docker_biobb_chemistry| image:: https://quay.io/repository/biocontainers/biobb_chemistry/status :target: https://quay.io/repository/biocontainers/biobb_chemistry .. _`biobb_chemistry/tags`: https://quay.io/repository/biocontainers/biobb_chemistry?tab=tags .. raw:: html Download stats ----------------- .. raw:: html :file: ../../templates/package_dashboard.html Link to this page ----------------- Render an |install-with-bioconda| badge with the following MarkDown:: [![install with bioconda](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat)](http://bioconda.github.io/recipes/biobb_chemistry/README.html) .. |install-with-bioconda| image:: https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat :target: http://bioconda.github.io/recipes/biobb_chemistry/README.html