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-3.0

Recipe:

/rxdock/meta.yaml

Links:

usegalaxy-eu: rxdock_rbdock

package rxdock

(downloads) docker_rxdock

versions:

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

depends libgcc-ng:

>=7.5.0

depends libstdcxx-ng:

>=7.5.0

depends numpy:

depends openbabel:

depends perl:

>=5.26.2,<5.26.3.0a0

depends python:

requirements:

additional platforms:

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 rxdock

and update with::

   mamba update rxdock

To create a new environment, run:

mamba create --name myenvname rxdock

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/rxdock:<tag>

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

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