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