gnu: Add inchi.
* gnu/packages/chemistry.scm (inchi): New variable.
This commit is contained in:
Kei Kebreau
parent
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commit
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1 changed files with 81 additions and 0 deletions
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@ -1,5 +1,6 @@
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;;; GNU Guix --- Functional package management for GNU
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;;; GNU Guix --- Functional package management for GNU
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;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net>
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;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net>
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;;; Copyright © 2018 Kei Kebreau <kkebreau@posteo.net>
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;;;
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;;;
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;;; This file is part of GNU Guix.
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;;; This file is part of GNU Guix.
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;;;
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;;;
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@ -20,9 +21,11 @@
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#:use-module (guix packages)
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#:use-module (guix packages)
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#:use-module ((guix licenses) #:prefix license:)
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#:use-module ((guix licenses) #:prefix license:)
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#:use-module (guix download)
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#:use-module (guix download)
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#:use-module (gnu packages compression)
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#:use-module (gnu packages gv)
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#:use-module (gnu packages gv)
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#:use-module (gnu packages maths)
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#:use-module (gnu packages maths)
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#:use-module (gnu packages python)
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#:use-module (gnu packages python)
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#:use-module (guix build-system gnu)
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#:use-module (guix build-system python))
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#:use-module (guix build-system python))
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(define-public domainfinder
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(define-public domainfinder
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@ -54,6 +57,84 @@ single structure. The software is currently not actively maintained and works
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only with Python 2 and NumPy < 1.9.")
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only with Python 2 and NumPy < 1.9.")
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(license license:cecill-c)))
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(license license:cecill-c)))
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(define-public inchi
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(package
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(name "inchi")
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(version "1.05")
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(source (origin
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(method url-fetch)
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(uri (string-append "http://www.inchi-trust.org/download/"
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(string-join (string-split version #\.) "")
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"/INCHI-1-SRC.zip"))
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(sha256
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(base32
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"081pcjx1z5jm23fs1pl2r3bccia0ww8wfkzcjpb7byhn7b513hsa"))
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(file-name (string-append name "-" version ".zip"))))
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(build-system gnu-build-system)
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(arguments
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'(#:tests? #f ; no check target
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#:phases
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(modify-phases %standard-phases
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(delete 'configure) ; no configure script
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(add-before 'build 'chdir-to-build-directory
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(lambda _ (chdir "INCHI_EXE/inchi-1/gcc") #t))
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(add-after 'build 'build-library
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(lambda _
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(chdir "../../../INCHI_API/libinchi/gcc")
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(invoke "make")))
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(replace 'install
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(lambda* (#:key inputs outputs #:allow-other-keys)
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(let* ((out (assoc-ref outputs "out"))
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(bin (string-append out "/bin"))
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(doc (string-append out "/share/doc/inchi"))
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(include-dir (string-append out "/include/inchi"))
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(lib (string-append out "/lib/inchi"))
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(inchi-doc (assoc-ref inputs "inchi-doc"))
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(unzip (string-append (assoc-ref inputs "unzip")
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"/bin/unzip")))
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(chdir "../../..")
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;; Install binary.
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(with-directory-excursion "INCHI_EXE/bin/Linux"
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(rename-file "inchi-1" "inchi")
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(install-file "inchi" bin))
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;; Install libraries.
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(with-directory-excursion "INCHI_API/bin/Linux"
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(for-each (lambda (file)
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(install-file file lib))
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(find-files "." "libinchi\\.so\\.1\\.*")))
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;; Install header files.
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(with-directory-excursion "INCHI_BASE/src"
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(for-each (lambda (file)
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(install-file file include-dir))
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(find-files "." "\\.h$")))
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;; Install documentation.
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(mkdir-p doc)
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(invoke unzip "-j" "-d" doc inchi-doc)
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#t))))))
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(native-inputs
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`(("unzip" ,unzip)
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("inchi-doc"
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,(origin
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(method url-fetch)
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(uri (string-append "http://www.inchi-trust.org/download/"
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(string-join (string-split version #\.) "")
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"/INCHI-1-DOC.zip"))
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(sha256
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(base32
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"1id1qb2y4lwsiw91qr2yqpn6kxbwjwhjk0hb2rwk4fxhdqib6da6"))
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(file-name (string-append name "-" version ".zip"))))))
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(home-page "https://www.inchi-trust.org")
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(synopsis "Utility for manipulating machine-readable chemical structures")
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(description
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"The @dfn{InChI} (IUPAC International Chemical Identifier) algorithm turns
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chemical structures into machine-readable strings of information. InChIs are
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unique to the compound they describe and can encode absolute stereochemistry
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making chemicals and chemistry machine-readable and discoverable. A simple
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analogy is that InChI is the bar-code for chemistry and chemical structures.")
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(license (license:non-copyleft
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"file://LICENCE"
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"See LICENCE in the distribution."))))
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(define with-numpy-1.8
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(define with-numpy-1.8
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(package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8))))
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(package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8))))
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