@@ 11668,6 11668,37 @@ visualization functions for compound clustering results and chemical
structures.")
(license license:artistic2.0)))
+(define-public r-fmcsr
+ (package
+ (name "r-fmcsr")
+ (version "1.36.0")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (bioconductor-uri "fmcsR" version))
+ (sha256
+ (base32 "0mshslfj7jsix1yc03s54spbbi56zspic49kfsjfv8npikj1i5w0"))))
+ (properties `((upstream-name . "fmcsR")))
+ (build-system r-build-system)
+ (propagated-inputs
+ `(("r-biocgenerics" ,r-biocgenerics)
+ ("r-chemminer" ,r-chemminer)
+ ("r-runit" ,r-runit)))
+ (native-inputs `(("r-knitr" ,r-knitr)))
+ (home-page "https://github.com/girke-lab/fmcsR")
+ (synopsis "Mismatch tolerant maximum common substructure searching")
+ (description
+ "The fmcsR package introduces an efficient @dfn{maximum common
+substructure} (MCS) algorithms combined with a novel matching strategy that
+allows for atom and/or bond mismatches in the substructures shared among two
+small molecules. The resulting flexible MCSs (FMCSs) are often larger than
+strict MCSs, resulting in the identification of more common features in their
+source structures, as well as a higher sensitivity in finding compounds with
+weak structural similarities. The fmcsR package provides several utilities to
+use the FMCS algorithm for pairwise compound comparisons, structure similarity
+searching and clustering.")
+ (license license:artistic2.0)))
+
(define-public r-bioassayr
(package
(name "r-bioassayr")