recipe openduck

Open source library for dynamic undocking (DUck)

Homepage:

https://github.com/galaxycomputationalchemistry/duck

License:

Apache / Apache 2.0

Recipe:

/openduck/meta.yaml

Links:

doi: 10.1038/nchem.2660, usegalaxy-eu: openduck_run_smd

package openduck

(downloads) docker_openduck

versions:

0.1.2-0,  0.1.1-0

depends cudatoolkit:

depends networkx:

depends python:

depends rdkit:

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 openduck

and update with::

   mamba update openduck

To create a new environment, run:

mamba create --name myenvname openduck

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/openduck:<tag>

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

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Link to this page

Render an install-with-bioconda 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/openduck/README.html)