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| -rw-r--r-- | gnu/packages/bioconductor.scm | 31 |
1 files changed, 31 insertions, 0 deletions
diff --git a/gnu/packages/bioconductor.scm b/gnu/packages/bioconductor.scm index cdaf97d921..9d64388a46 100644 --- a/gnu/packages/bioconductor.scm +++ b/gnu/packages/bioconductor.scm @@ -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") |