recipe biobb_chemistry

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) 2015-2024 [Barcelona Supercomputing Center](https://www.bsc.es/) * (c) 2015-2024 [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")

package biobb_chemistry

(downloads) docker_biobb_chemistry

versions:
5.0.3-0,  5.0.2-1,  5.0.2-0,  5.0.1-0,  5.0.0-0,  4.2.1-0,  4.2.0-0,  4.1.0-0,  4.0.0-1, 

5.0.3-0,  5.0.2-1,  5.0.2-0,  5.0.1-0,  5.0.0-0,  4.2.1-0,  4.2.0-0,  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

depends acpype:

>=2023.10.27

depends ambertools:

22.5

depends biobb_common:

5.0.0

depends openbabel:

3.1.1

depends python:

>=3.9

requirements:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see 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:<tag>

(see `biobb_chemistry/tags`_ for valid values for ``<tag>``)

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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)