recipe bioconductor-chemmineob

R interface to a subset of OpenBabel functionalities

Homepage:

https://bioconductor.org/packages/3.18/bioc/html/ChemmineOB.html

License:

file LICENSE

Recipe:

/bioconductor-chemmineob/meta.yaml

ChemmineOB provides an R interface to a subset of cheminformatics functionalities implemented by the OpelBabel C++ project. OpenBabel is an open source cheminformatics toolbox that includes utilities for structure format interconversions, descriptor calculations, compound similarity searching and more. ChemineOB aims to make a subset of these utilities available from within R. For non-developers, ChemineOB is primarily intended to be used from ChemmineR as an add-on package rather than used directly.

package bioconductor-chemmineob

versions:

1.40.0-0,  1.38.0-0,  1.36.0-1,  1.36.0-0

depends bioconductor-biocgenerics:

>=0.48.0,<0.49.0

depends bioconductor-biocgenerics:

>=0.48.1,<0.49.0a0

depends bioconductor-zlibbioc:

>=1.48.0,<1.49.0

depends bioconductor-zlibbioc:

>=1.48.0,<1.49.0a0

depends eigen:

depends libblas:

>=3.9.0,<4.0a0

depends libgcc-ng:

>=12

depends liblapack:

>=3.9.0,<4.0a0

depends libstdcxx-ng:

>=12

depends openbabel:

>=3

depends r-base:

>=4.3,<4.4.0a0

depends r-bh:

depends r-rcpp:

>=0.11.0

requirements:

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 bioconductor-chemmineob

and update with::

   mamba update bioconductor-chemmineob

To create a new environment, run:

mamba create --name myenvname bioconductor-chemmineob

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/bioconductor-chemmineob:<tag>

(see `bioconductor-chemmineob/tags`_ for valid values for ``<tag>``)

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