Kei Kebreau wrote 7 years ago
(address . guix-patches@gnu.org)(name . Kei Kebreau)(address . kkebreau@posteo.net)
20180714030406.28139-1-kkebreau@posteo.net
* gnu/packages/chemistry.scm (openbabel): New variable.
---
gnu/packages/chemistry.scm | 43 ++++++++++++++++++++++++++++++++++++++
1 file changed, 43 insertions(+)
Toggle diff (64 lines)
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 1a5086d62..a58f936ae 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -21,10 +21,15 @@
#:use-module (guix packages)
#:use-module ((guix licenses) #:prefix license:)
#:use-module (guix download)
+ #:use-module (gnu packages algebra)
#:use-module (gnu packages compression)
+ #:use-module (gnu packages gtk)
#:use-module (gnu packages gv)
#:use-module (gnu packages maths)
+ #:use-module (gnu packages pkg-config)
#:use-module (gnu packages python)
+ #:use-module (gnu packages xml)
+ #:use-module (guix build-system cmake)
#:use-module (guix build-system gnu)
#:use-module (guix build-system python))
@@ -198,3 +203,41 @@ neutron scattering spectra, but also computes other quantities. The software
is currently not actively maintained and works only with Python 2 and
NumPy < 1.9.")
(license license:cecill)))
+
+(define-public openbabel
+ (package
+ (name "openbabel")
+ (version "2.4.1")
+ (source (origin
+ (method url-fetch)
+ (uri (string-append "mirror://sourceforge/" name "/" name "/"
+ version "/" name "-" version ".tar.gz"))
+ (sha256
+ (base32
+ "1z3d6xm70dpfikhwdnbzc66j2l49vq105ch041wivrfz5ic3ch90"))))
+ (build-system cmake-build-system)
+ (arguments
+ `(#:configure-flags
+ (list "-DOPENBABEL_USE_SYSTEM_INCHI=ON"
+ (string-append "-DINCHI_LIBRARY="
+ (assoc-ref %build-inputs "inchi")
+ "/lib/inchi/libinchi.so.1")
+ (string-append "-DINCHI_INCLUDE_DIR="
+ (assoc-ref %build-inputs "inchi") "/include/inchi"))
+ #:test-target "test"))
+ (native-inputs
+ `(("pkg-config" ,pkg-config)))
+ (inputs
+ `(("cairo" ,cairo)
+ ("eigen" ,eigen)
+ ("inchi" ,inchi)
+ ("libxml2" ,libxml2)
+ ("zlib" ,zlib)))
+ (home-page "http://openbabel.org/wiki/Main_Page")
+ (synopsis "Chemistry data manipulation toolbox")
+ (description
+ "Open Babel is a chemical toolbox designed to speak the many languages of
+chemical data. It's a collaborative project allowing anyone to search, convert,
+analyze, or store data from molecular modeling, chemistry, solid-state
+materials, biochemistry, or related areas.")
+ (license license:gpl2)))
--
2.18.0