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

[](https://biobb-chemistry.readthedocs.io/en/latest/?badge=latest) [](https://anaconda.org/bioconda/biobb_chemistry) [](https://quay.io/repository/biocontainers/biobb_chemistry) [](https://www.singularity-hub.org/collections/2886) [](https://opensource.org/licenses/Apache-2.0)

# 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) 2015-2020 [Barcelona Supercomputing Center](https://www.bsc.es/) * (c) 2015-2020 [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.


package biobb_chemistry

Versions

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, 

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 2019.10.05.12.26

• ambertools 20.0

• biobb_common 3.5.1

• openbabel 2.4.1

• python 3.7.*

Required By

Installation

With an activated Bioconda channel (see 2. Set up channels), install with:

conda install biobb_chemistry

and update with:

conda update biobb_chemistry

or use the docker container:

docker pull quay.io/biocontainers/biobb_chemistry:<tag>

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

Link to this page

Render an 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)