diff options
| -rw-r--r-- | gnu/packages/bioconductor.scm | 43 |
1 files changed, 43 insertions, 0 deletions
diff --git a/gnu/packages/bioconductor.scm b/gnu/packages/bioconductor.scm index 9358e75aba..f6946b72c8 100644 --- a/gnu/packages/bioconductor.scm +++ b/gnu/packages/bioconductor.scm @@ -37,10 +37,12 @@ #:use-module (guix git-download) #:use-module (guix build-system r) #:use-module (gnu packages) + #:use-module (gnu packages algebra) #:use-module (gnu packages autotools) #:use-module (gnu packages base) #:use-module (gnu packages bioinformatics) #:use-module (gnu packages boost) + #:use-module (gnu packages chemistry) #:use-module (gnu packages cran) #:use-module (gnu packages compression) #:use-module (gnu packages curl) @@ -18852,6 +18854,47 @@ coordinate plots, volcano plots, and litre plots. It includes examples for visualizing RNA-sequencing datasets and differentially expressed genes.") (license license:gpl3))) +(define-public r-chemmineob + (package + (name "r-chemmineob") + (version "1.38.0") + (source + (origin + (method url-fetch) + (uri (bioconductor-uri "ChemmineOB" version)) + (sha256 + (base32 "0l44d6l078k1w5nf7i4sarah1zn30zqjmcj9qpy4hhg97dfy45ci")))) + (properties `((upstream-name . "ChemmineOB"))) + (build-system r-build-system) + (arguments + (list + #:phases + #~(modify-phases %standard-phases + (add-after 'unpack 'patch-makefile + (lambda _ + (substitute* "src/Makevars.in" + (("/usr/include/openbabel3") + (string-append #$(this-package-input "openbabel") + "/include/openbabel3")) + (("/usr/include/eigen3") + (string-append #$(this-package-input "eigen") + "/include/eigen3")))))))) + (inputs (list eigen openbabel)) + (propagated-inputs (list r-bh r-biocgenerics r-rcpp r-zlibbioc)) + (native-inputs (list pkg-config r-knitr)) + (home-page "https://github.com/girke-lab/ChemmineOB") + (synopsis "R interface to a subset of OpenBabel functionalities") + (description + "@code{ChemmineOB} provides an R interface to a subset of cheminformatics +functionalities implemented by the @code{OpelBabel} C++ project. +@code{OpenBabel} is an open source cheminformatics toolbox that includes +utilities for structure format interconversions, descriptor calculations, +compound similarity searching and more. @code{ChemineOB} aims to make a subset +of these utilities available from within R. For non-developers, +@code{ChemineOB} is primarily intended to be used from @code{ChemmineR} as an +add-on package rather than used directly.") + (license license:asl2.0))) + (define-public r-chemminer (package (name "r-chemminer") |