[bug#32138] [PATCH] gnu: Add inchi.

[bug#32138] [PATCH] gnu: Add inchi.

[Kei Kebreau]

* gnu/packages/chemistry.scm (inchi): New variable.
---
 gnu/packages/chemistry.scm | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index f1359b2cf..df79f252b 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -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 @@
   #: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
-- 
2.18.0

[bug#32138] [PATCH] gnu: Add inchi.

[Jelle Licht]

Kei Kebreau <kkebreau@posteo.net> writes:

> * gnu/packages/chemistry.scm (inchi): New variable.
> ---
>  gnu/packages/chemistry.scm | 3 +++
>  1 file changed, 3 insertions(+)
>
> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
> index f1359b2cf..df79f252b 100644
> --- a/gnu/packages/chemistry.scm
> +++ b/gnu/packages/chemistry.scm
> @@ -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 @@
>    #: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

It seems you forgot to commit the actual package definition :-).

[bug#32138] [PATCH] gnu: Add inchi.

[Kei Kebreau]

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Jelle Licht <jlicht@fsfe.org> writes:

> Kei Kebreau <kkebreau@posteo.net> writes:
>
>> * gnu/packages/chemistry.scm (inchi): New variable.
>> ---
>>  gnu/packages/chemistry.scm | 3 +++
>>  1 file changed, 3 insertions(+)
>>
>> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
>> index f1359b2cf..df79f252b 100644
>> --- a/gnu/packages/chemistry.scm
>> +++ b/gnu/packages/chemistry.scm
>> @@ -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 @@
>>    #: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
>
> It seems you forgot to commit the actual package definition :-).

Whoops! Let's try this again!


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From d132ab76417f238f914eb681a1c0f81b2375a1f9 Mon Sep 17 00:00:00 2001
From: Kei Kebreau <kkebreau@posteo.net>
Date: Fri, 13 Jul 2018 09:35:27 -0400
Subject: [PATCH] gnu: Add inchi.

* gnu/packages/chemistry.scm (inchi): New variable.
---
 gnu/packages/chemistry.scm | 81 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 81 insertions(+)

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index f1359b2cf..1a5086d62 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -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 @@
   #: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 @@ single structure.  The software is currently not actively maintained and works
 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))))
 
-- 
2.18.0


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[bug#32138] [PATCH] gnu: Add inchi.

[Leo Famulari]

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On Fri, Jul 13, 2018 at 03:01:47PM -0400, Kei Kebreau wrote:
> From d132ab76417f238f914eb681a1c0f81b2375a1f9 Mon Sep 17 00:00:00 2001
> From: Kei Kebreau <kkebreau@posteo.net>
> Date: Fri, 13 Jul 2018 09:35:27 -0400
> Subject: [PATCH] gnu: Add inchi.
> 
> * gnu/packages/chemistry.scm (inchi): New variable.

LGTM, thanks!

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bug#32138: [PATCH] gnu: Add inchi.

[Kei Kebreau]

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Leo Famulari <leo@famulari.name> writes:

> On Fri, Jul 13, 2018 at 03:01:47PM -0400, Kei Kebreau wrote:
>> From d132ab76417f238f914eb681a1c0f81b2375a1f9 Mon Sep 17 00:00:00 2001
>> From: Kei Kebreau <kkebreau@posteo.net>
>> Date: Fri, 13 Jul 2018 09:35:27 -0400
>> Subject: [PATCH] gnu: Add inchi.
>> 
>> * gnu/packages/chemistry.scm (inchi): New variable.
>
> LGTM, thanks!

Thanks for reviewing! There are more chemistry-related packages on the way.

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