(name . guix-patches@gnu.org)(address . guix-patches@gnu.org)
0Wmcjgq-bpYQvMH_nhfAPRc8siXsADDFk0tfLvj-4onlp3m2aBbTJXEwrtdpbwWpgQnzn7-P8Hc6Gpq32B4rMmOq1GV8MkP75J2YJxSVMVs=@protonmail.com
Hi,
Some of us at ECI (Environmental Cheminformatics), LCSB, University of Luxembourg
are in love with Scheme, GNU, Guile and Guix.
At ECI, there is a lot of mass spectrometry going on and there are plenty of
R tools -- some written by us -- to analyse and annotate such spectra. Anyway,
this is our first contribution to Guix -- RMassBank (r-massbank package).
I have decided to create a separate package group for mass-spectrometry and
include r-massbank in it. I could imagine packages defined here to end up in
chemistry.scm, or under a new subpath, chemistry/mass-spectrometry.scm. Once
this first submission enters Guix, some more will follow.
The packages themselves have been generated using
`guix import cran -r --archive=bioconductor RMassBank` and minimally altered
to build successfully and not bother guix lint too much.
As this is my first contribution to guix, I am very much looking forward
to feedback.
Thanks,
Todor
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+;;; GNU Guix --- Functional package management for GNU
+;;; Copyright © 2019 Todor Kondi? <tk.code@protonmail.com>
+;;;
+;;; This file is part of GNU Guix.
+;;;
+;;; GNU Guix is free software; you can redistribute it and/or modify it
+;;; under the terms of the GNU General Public License as published by
+;;; the Free Software Foundation; either version 3 of the License, or (at
+;;; your option) any later version.
+;;;
+;;; GNU Guix is distributed in the hope that it will be useful, but
+;;; WITHOUT ANY WARRANTY; without even the implied warranty of
+;;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+;;; GNU General Public License for more details.
+;;;
+;;; You should have received a copy of the GNU General Public License
+;;; along with GNU Guix. If not, see <http://www.gnu.org/licenses/>.
+
+(define-module (gnu packages mass-spectrometry)
+ #:use-module ((guix licenses) #:prefix license:)
+ #:use-module (guix packages)
+ #:use-module (guix download)
+ #:use-module (guix git-download)
+ #:use-module (guix utils)
+ #:use-module (guix build-system gnu)
+ #:use-module (guix build-system r)
+ #:use-module (gnu packages chemistry)
+ #:use-module (gnu packages bioinformatics)
+ #:use-module (gnu packages statistics)
+ #:use-module (gnu packages cran)
+ #:use-module (gnu packages web)
+ #:use-module (gnu packages image)
+ #:use-module (gnu packages cran)
+ #:use-module (gnu packages)
+ #:use-module (srfi srfi-1))
+
+
+
+(define-public r-fingerprint
+ (package
+ (name "r-fingerprint")
+ (version "3.5.7")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (cran-uri "fingerprint" version))
+ (sha256
+ (base32
+ "04jcwkydjrs31pia6kq8z2n9s54im950q08hs2ay15xjxxkmb8ic"))))
+ (build-system r-build-system)
+ (home-page
+ "https://cran.r-project.org/web/packages/fingerprint")
+ (synopsis
+ "Functions to Operate on Binary Fingerprint Data")
+ (description
+ "Functions to manipulate binary fingerprints of arbitrary length. A
+fingerprint is represented by an object of S4 class 'fingerprint' which is
+internally represented a vector of integers, such that each element represents
+the position in the fingerprint that is set to 1. The bitwise logical
+functions in R are overridden so that they can be used directly with
+'fingerprint' objects. A number of distance metrics are also available (many
+contributed by Michael Fadock). Fingerprints can be converted to Euclidean
+vectors (i.e., points on the unit hypersphere) and can also be folded using
+OR. Arbitrary fingerprint formats can be handled via line handlers.
+Currently handlers are provided for CDK, MOE and BCI fingerprint data.")
+ (license (list gpl2+ gpl3+))))
+
+(define-public r-cdklibs
+ (package
+ (name "r-cdklibs")
+ (version "2.0")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (cran-uri "rcdklibs" version))
+ (sha256
+ (base32
+ "05g0y00bw1bqykfbwn4q42krwcfl50jcavaw7yyw9a5m34hvw0l8"))))
+ (build-system r-build-system)
+ (propagated-inputs `(("r-rjava" ,r-rjava)))
+ (home-page
+ "https://cran.r-project.org/web/packages/rcdklibs")
+ (synopsis "The CDK Libraries Packaged for R")
+ (description
+ "An R interface to the Chemistry Development Kit, a Java library for
+chemoinformatics. Given the size of the library itself, this package is not
+expected to change very frequently. To make use of the CDK within R, it is
+suggested that you use the 'rcdk' package. Note that it is possible to
+directly interact with the CDK using 'rJava'. However 'rcdk' exposes
+functionality in a more idiomatic way. The CDK library itself is released as
+LGPL and the sources can be obtained from <https://github.com/cdk/cdk>.")
+ (license (list license:lgpl2.0 license:lgpl2.1 license:lgpl3))))
+
+(define-public r-cdk
+ (package
+ (name "r-cdk")
+ (version "3.4.7.1")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (cran-uri "rcdk" version))
+ (sha256
+ (base32
+ "1d08ajji631792b7fyfwzvcaswh8jlanfsxrj6c1wx7xh3qqpigg"))))
+ (build-system r-build-system)
+ (propagated-inputs
+ `(("r-fingerprint" ,r-fingerprint)
+ ("r-iterators" ,r-iterators)
+ ("r-itertools" ,r-itertools)
+ ("r-png" ,r-png)
+ ("r-cdklibs" ,r-cdklibs)
+ ("r-rjava" ,r-rjava)
+ ("r-knitr" ,r-knitr)))
+ (home-page
+ "https://cran.r-project.org/web/packages/rcdk")
+ (synopsis "Interface to the 'CDK' Libraries")
+ (description
+ "Allows the user to access functionality in the 'CDK', a Java framework
+for chemoinformatics. This allows the user to load molecules, evaluate
+fingerprints, calculate molecular descriptors and so on. In addition, the
+'CDK' API allows the user to view structures in 2D.")
+ (license (list license:lgpl2.0 license:lgpl2.1 license:lgpl3))))
+
+(define-public r-massbank
+ (package
+ (name "r-massbank")
+ (version "2.12.0")
+ (source
+ (origin
+ (method url-fetch)
+ (uri (bioconductor-uri "RMassBank" version))
+ (sha256
+ (base32
+ "1xdxrbkcggrlqx3h11w10vk18bjmdfs85j6rvy7yvqj7limsjp2j"))))
+ (properties `((upstream-name . "RMassBank")))
+ (build-system r-build-system)
+ (inputs `(("openbabel" ,openbabel)))
+ (propagated-inputs
+ `(("r-biobase" ,r-biobase)
+ ("r-digest" ,r-digest)
+ ("r-httr" ,r-httr)
+ ("r-msnbase" ,r-msnbase)
+ ("r-mzr" ,r-mzr)
+ ("r-cdk" ,r-cdk)
+ ("r-rcpp" ,r-rcpp)
+ ("r-rcurl" ,r-rcurl)
+ ("r-rjson" ,r-rjson)
+ ("r-s4vectors" ,r-s4vectors)
+ ("r-xml" ,r-xml)
+ ("r-markdown" ,r-markdown)
+ ("r-knitr" ,r-knitr)
+ ("r-yaml" ,r-yaml)))
+ (home-page
+ "https://bioconductor.org/packages/release/bioc/html/RMassBank.html")
+ (synopsis
+ "Workflow to process tandem MS files and build MassBank records")
+ (description
+ "Workflow to process tandem MS files and build MassBank records.
+Functions include automated extraction of tandem MS spectra, formula
+assignment to tandem MS fragments, recalibration of tandem MS spectra with
+assigned fragments, spectrum cleanup, automated retrieval of compound
+information from Internet databases, and export to MassBank records.")
+ (license license:artistic2.0)))
--
2.21.0