diff options
Diffstat (limited to 'gnu/packages/chemistry.scm')
| -rw-r--r-- | gnu/packages/chemistry.scm | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 1a5086d622..2d7cb7aad1 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) + #:use-module (gnu packages algebra) #:use-module (gnu packages compression) #: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 +203,42 @@ 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")) + (patches + (search-patches "openbabel-fix-crash-on-nwchem-output.patch")))) + (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 + `(("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))) |