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[bug#35810] [PATCH] Add RMassBank (r-massbank)

From: Tk
Subject: [bug#35810] [PATCH] Add RMassBank (r-massbank)
Date: Mon, 20 May 2019 14:20:40 +0000


Some of us at ECI (Environmental Cheminformatics), LCSB, University of 
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.



 gnu/packages/mass-spectrometry.scm | 163 +++++++++++++++++++++++++++++
 1 file changed, 163 insertions(+)
 create mode 100644 gnu/packages/mass-spectrometry.scm

diff --git a/gnu/packages/mass-spectrometry.scm 
new file mode 100644
index 0000000000..d2684856c1
--- /dev/null
+++ b/gnu/packages/mass-spectrometry.scm
@@ -0,0 +1,163 @@
+;;; GNU Guix --- Functional package management for GNU
+;;; Copyright © 2019 Todor Kondić <address@hidden>
+;;; 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
+;;; 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 <>.
+(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
+     "";)
+    (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
+     "";)
+    (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 <>.")
+    (license (list license:lgpl2.0 license:lgpl2.1 license:lgpl3))))
+(define-public r-cdk
+  (package
+    (name "r-cdk")
+    (version "")
+    (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
+     "";)
+    (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
+     "";)
+    (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)))

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