- recipe rdock
A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids.
- Homepage:
- Documentation:
- Developer docs:
- License:
LGPL / LGPL-3.0-or-later
- Recipe:
- Links:
doi: 10.1371/journal.pcbi.1003571, usegalaxy-eu: rdock_rbdock
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
- package rdock¶
- Versions:
2013.1-1,2013.1-0,24.04.204_legacy-4,24.04.204_legacy-3,24.04.204_legacy-2,24.04.204_legacy-1,24.04.204_legacy-0- Depends:
on libgcc
on numpy
on openbabel
on perl
5.22.0*on popt
- Additional platforms:
linux-aarch64
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 rdock
to add into an existing workspace instead, run:
pixi add rdock
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 rdock
Alternatively, to install into a new environment, run:
conda create -n envname rdock
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/rdock:<tag>
(see rdock/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:
[](http://bioconda.github.io/recipes/rdock/README.html)
