recipe bioconductor-chemmineob

R interface to a subset of OpenBabel functionalities

Homepage:

https://bioconductor.org/packages/3.16/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:

1.36.0-0

Depends:

• bioconductor-biocgenerics >=0.44.0,<0.45.0

• bioconductor-zlibbioc >=1.44.0,<1.45.0

• eigen

• libblas >=3.9.0,<4.0a0

• libgcc-ng >=12

• liblapack >=3.9.0,<4.0a0

• libstdcxx-ng >=12

• openbabel >=3

• r-base >=4.2,<4.3.0a0

• r-bh

• r-rcpp >=0.11.0

Required By:

• bioconductor-rmassbank

Installation

With an activated Bioconda channel (see set-up-channels), install with:

conda install bioconductor-chemmineob

and update with:

conda update bioconductor-chemmineob

or 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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Link to this page

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