Package Recipe 'rxdock'

recipe rxdock

RxDock is a fork of rDock (GitLab), a fast, versatile and open-source program for docking ligands to proteins and nucleic acids.

Homepage:: https://www.rxdock.org
Developer docs:: https://gitlab.com/rxdock/rxdock
License:: LGPL / LGPL-3.0-or-later
Recipe:: /rxdock/meta.yaml
Links:: usegalaxy-eu: rxdock_rbdock

package rxdock¶

Versions:

2013.1.1_148c5bd1-3, 2013.1.1_148c5bd1-1, 2013.1.1_148c5bd1-0, 2013.1.0_b93747f3-0

Depends:

on libgcc >=13
on libstdcxx >=13
on numpy
on openbabel
on perl >=5.32.1,<5.33.0a0 *_perl5
on python

Additional platforms:

linux-aarch64, osx-arm64

Installation¶

You need a conda-compatible package manager (currently either pixi, conda, or micromamba) and the Bioconda channel already activated (see Usage). Below, we show how to install with either pixi or conda (for micromamba and mamba, commands are essentially the same as with conda).

Pixi¶

With pixi installed and the Bioconda channel set up (see Usage), to install globally, run:

pixi global install rxdock

to add into an existing workspace instead, run:

pixi add rxdock

In the latter case, make sure to first add bioconda and conda-forge to the channels considered by the workspace:

pixi workspace channel add conda-forge
pixi workspace channel add bioconda

Conda¶

With conda installed and the Bioconda channel set up (see Usage), to install into an existing and activated environment, run:

conda install rxdock

Alternatively, to install into a new environment, run:

conda create -n envname rxdock

with envname being the name of the desired environment.

Container¶

Alternatively, every Bioconda package is available as a container image for usage with your preferred container runtime. For e.g. docker, run:

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

(see rxdock/tags for valid values for <tag>).

Integrated deployment¶

Finally, note that many scientific workflow management systems directly integrate both conda and container based software deployment. Thus, workflow steps can be often directly annotated to use the package, leading to automatic deployment by the respective workflow management system, thereby improving reproducibility and transparency. Check the documentation of your workflow management system to find out about the integration.

Download stats¶

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/rxdock/README.html)