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authorRicardo Wurmus <rekado@elephly.net>2019-12-17 19:48:38 +0100
committerRicardo Wurmus <rekado@elephly.net>2019-12-17 20:02:18 +0100
commit991554fc920b5cc09e6d005f7d649fde9f4de2c5 (patch)
tree760285e5b62a997df052f5231f3504ed6c3ac347 /gnu/packages/bioconductor.scm
parentd38775b13fa24dd9e2bc3e4e48a69a9e83cbdc6a (diff)
downloadpatches-991554fc920b5cc09e6d005f7d649fde9f4de2c5.tar
patches-991554fc920b5cc09e6d005f7d649fde9f4de2c5.tar.gz
gnu: Add r-chemminer.
* gnu/packages/bioconductor.scm (r-chemminer): New variable.
Diffstat (limited to 'gnu/packages/bioconductor.scm')
-rw-r--r--gnu/packages/bioconductor.scm39
1 files changed, 39 insertions, 0 deletions
diff --git a/gnu/packages/bioconductor.scm b/gnu/packages/bioconductor.scm
index 743a96754f..2423e74b3f 100644
--- a/gnu/packages/bioconductor.scm
+++ b/gnu/packages/bioconductor.scm
@@ -6854,3 +6854,42 @@ datasets using static and interactive scatterplot matrices, parallel
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-chemminer
+ (package
+ (name "r-chemminer")
+ (version "3.38.0")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (bioconductor-uri "ChemmineR" version))
+ (sha256
+ (base32
+ "1j6vmkhc03dmmkm5wgbcv62pw5dclp49f906xkx1pwg27bdldbga"))))
+ (properties `((upstream-name . "ChemmineR")))
+ (build-system r-build-system)
+ (propagated-inputs
+ `(("r-base64enc" ,r-base64enc)
+ ("r-bh" ,r-bh)
+ ("r-biocgenerics" ,r-biocgenerics)
+ ("r-dbi" ,r-dbi)
+ ("r-digest" ,r-digest)
+ ("r-dt" ,r-dt)
+ ("r-ggplot2" ,r-ggplot2)
+ ("r-gridextra" ,r-gridextra)
+ ("r-png" ,r-png)
+ ("r-rcpp" ,r-rcpp)
+ ("r-rcurl" ,r-rcurl)
+ ("r-rjson" ,r-rjson)
+ ("r-rsvg" ,r-rsvg)))
+ (home-page "https://github.com/girke-lab/ChemmineR")
+ (synopsis "Cheminformatics toolkit for R")
+ (description
+ "ChemmineR is a cheminformatics package for analyzing drug-like small
+molecule data in R. It contains functions for efficient processing of large
+numbers of molecules, physicochemical/structural property predictions,
+structural similarity searching, classification and clustering of compound
+libraries with a wide spectrum of algorithms. In addition, it offers
+visualization functions for compound clustering results and chemical
+structures.")
+ (license license:artistic2.0)))