recipe rdock

A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids.

Homepage:

https://rdock.github.io

Documentation:

https://rdock.github.io/documentation

Developer docs:

https://github.com/CBDD/rDock

License:

LGPL / LGPL-3.0-or-later

Recipe:

/rdock/meta.yaml

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

(downloads) docker_rdock

versions:

2013.1-1,  2013.1-0,  24.04.204_legacy-3,  24.04.204_legacy-2,  24.04.204_legacy-1,  24.04.204_legacy-0

depends libgcc:

depends numpy:

depends openbabel:

depends perl:

5.22.0*

depends popt:

requirements:

additional platforms:
linux-aarch64

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 rdock

and update with::

   mamba update rdock

To create a new environment, run:

mamba create --name myenvname rdock

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/rdock:<tag>

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

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