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gnu: Add inchi.

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* gnu/packages/chemistry.scm (inchi): New variable.
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Kei Kebreau 2018-07-13 09:35:27 -04:00
parent 27f7cbc91d
commit a49eb85c34
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81
gnu/packages/chemistry.scm
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@ -1,5 +1,6 @@
;;; GNU Guix --- Functional package management for GNU
;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net>
;;; Copyright © 2018 Kei Kebreau <kkebreau@posteo.net>
;;;
;;; This file is part of GNU Guix.
;;;
@ -20,9 +21,11 @@ (define-module (gnu packages chemistry)
#:use-module (guix packages)
#:use-module ((guix licenses) #:prefix license:)
#:use-module (guix download)
#:use-module (gnu packages compression)
#:use-module (gnu packages gv)
#:use-module (gnu packages maths)
#:use-module (gnu packages python)
#:use-module (guix build-system gnu)
#:use-module (guix build-system python))
(define-public domainfinder
@ -54,6 +57,84 @@ (define-public domainfinder
only with Python 2 and NumPy < 1.9.")
(license license:cecill-c)))
(define-public inchi
(package
(name "inchi")
(version "1.05")
(source (origin
(method url-fetch)
(uri (string-append "http://www.inchi-trust.org/download/"
(string-join (string-split version #\.) "")
"/INCHI-1-SRC.zip"))
(sha256
(base32
"081pcjx1z5jm23fs1pl2r3bccia0ww8wfkzcjpb7byhn7b513hsa"))
(file-name (string-append name "-" version ".zip"))))
(build-system gnu-build-system)
(arguments
'(#:tests? #f ; no check target
#:phases
(modify-phases %standard-phases
(delete 'configure) ; no configure script
(add-before 'build 'chdir-to-build-directory
(lambda _ (chdir "INCHI_EXE/inchi-1/gcc") #t))
(add-after 'build 'build-library
(lambda _
(chdir "../../../INCHI_API/libinchi/gcc")
(invoke "make")))
(replace 'install
(lambda* (#:key inputs outputs #:allow-other-keys)
(let* ((out (assoc-ref outputs "out"))
(bin (string-append out "/bin"))
(doc (string-append out "/share/doc/inchi"))
(include-dir (string-append out "/include/inchi"))
(lib (string-append out "/lib/inchi"))
(inchi-doc (assoc-ref inputs "inchi-doc"))
(unzip (string-append (assoc-ref inputs "unzip")
"/bin/unzip")))
(chdir "../../..")
;; Install binary.
(with-directory-excursion "INCHI_EXE/bin/Linux"
(rename-file "inchi-1" "inchi")
(install-file "inchi" bin))
;; Install libraries.
(with-directory-excursion "INCHI_API/bin/Linux"
(for-each (lambda (file)
(install-file file lib))
(find-files "." "libinchi\\.so\\.1\\.*")))
;; Install header files.
(with-directory-excursion "INCHI_BASE/src"
(for-each (lambda (file)
(install-file file include-dir))
(find-files "." "\\.h$")))
;; Install documentation.
(mkdir-p doc)
(invoke unzip "-j" "-d" doc inchi-doc)
#t))))))
(native-inputs
`(("unzip" ,unzip)
("inchi-doc"
,(origin
(method url-fetch)
(uri (string-append "http://www.inchi-trust.org/download/"
(string-join (string-split version #\.) "")
"/INCHI-1-DOC.zip"))
(sha256
(base32
"1id1qb2y4lwsiw91qr2yqpn6kxbwjwhjk0hb2rwk4fxhdqib6da6"))
(file-name (string-append name "-" version ".zip"))))))
(home-page "https://www.inchi-trust.org")
(synopsis "Utility for manipulating machine-readable chemical structures")
(description
"The @dfn{InChI} (IUPAC International Chemical Identifier) algorithm turns
chemical structures into machine-readable strings of information. InChIs are
unique to the compound they describe and can encode absolute stereochemistry
making chemicals and chemistry machine-readable and discoverable. A simple
analogy is that InChI is the bar-code for chemistry and chemical structures.")
(license (license:non-copyleft
"file://LICENCE"
"See LICENCE in the distribution."))))
(define with-numpy-1.8
(package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8))))