From mboxrd@z Thu Jan 1 00:00:00 1970 Received: from eggs.gnu.org ([209.51.188.92]:39631) by lists.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1hSjOW-0002BC-Ph for guix-patches@gnu.org; Mon, 20 May 2019 10:36:06 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1hSjOV-0004xG-5B for guix-patches@gnu.org; Mon, 20 May 2019 10:36:04 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:52056) by eggs.gnu.org with esmtps (TLS1.0:RSA_AES_128_CBC_SHA1:16) (Exim 4.71) (envelope-from ) id 1hSjOU-0004wv-Oo for guix-patches@gnu.org; Mon, 20 May 2019 10:36:03 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1hSjOU-0008PX-Hr for guix-patches@gnu.org; Mon, 20 May 2019 10:36:02 -0400 Subject: [bug#35810] [PATCH] Add RMassBank (r-massbank) Resent-Message-ID: Received: from eggs.gnu.org ([209.51.188.92]:36431) by lists.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1hSj9y-0007Ct-98 for guix-patches@gnu.org; Mon, 20 May 2019 10:21:04 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1hSj9w-0004mM-PO for guix-patches@gnu.org; Mon, 20 May 2019 10:21:02 -0400 Received: from mail-40132.protonmail.ch ([185.70.40.132]:39504) by eggs.gnu.org with esmtps (TLS1.0:DHE_RSA_AES_256_CBC_SHA1:32) (Exim 4.71) (envelope-from ) id 1hSj9w-0004cC-5u for guix-patches@gnu.org; Mon, 20 May 2019 10:21:00 -0400 Date: Mon, 20 May 2019 14:20:40 +0000 From: Tk Message-ID: <0Wmcjgq-bpYQvMH_nhfAPRc8siXsADDFk0tfLvj-4onlp3m2aBbTJXEwrtdpbwWpgQnzn7-P8Hc6Gpq32B4rMmOq1GV8MkP75J2YJxSVMVs=@protonmail.com> MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Reply-To: Tk Errors-To: guix-patches-bounces+kyle=kyleam.com@gnu.org Sender: "Guix-patches" To: 35810@debbugs.gnu.org Hi, Some of us at ECI (Environmental Cheminformatics), LCSB, University of Luxe= mbourg are in love with Scheme, GNU, Guile and Guix. At ECI, there is a lot of mass spectrometry going on and there are plenty o= f R tools -- some written by us -- to analyse and annotate such spectra. Anyw= ay, 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 i= n chemistry.scm, or under a new subpath, chemistry/mass-spectrometry.scm. Onc= e this first submission enters Guix, some more will follow. The packages themselves have been generated using `guix import cran -r --archive=3Dbioconductor RMassBank` and minimally alte= red 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 --- 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 b/gnu/packages/mass-spectro= metry.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 =C2=A9 2019 Todor Kondi=C4=87 +;;; +;;; 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 . + +(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 repres= ents +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 (m= any +contributed by Michael Fadock). Fingerprints can be converted to Euclidea= n +vectors (i.e., points on the unit hypersphere) and can also be folded usin= g +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 n= ot +expected to change very frequently. To make use of the CDK within R, it i= s +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 "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 framewo= rk +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