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73114e30 KH |
1 | ;;; GNU Guix --- Functional package management for GNU |
2 | ;;; Copyright © 2018 Konrad Hinsen <konrad.hinsen@fastmail.net> | |
a49eb85c | 3 | ;;; Copyright © 2018 Kei Kebreau <kkebreau@posteo.net> |
4ae16f9c | 4 | ;;; Copyright © 2018 Efraim Flashner <efraim@flashner.co.il> |
631249dd | 5 | ;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr> |
357328d2 | 6 | ;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de> |
1c560401 | 7 | ;;; Copyright © 2020 Vincent Legoll <vincent.legoll@gmail.com> |
73114e30 KH |
8 | ;;; |
9 | ;;; This file is part of GNU Guix. | |
10 | ;;; | |
11 | ;;; GNU Guix is free software; you can redistribute it and/or modify it | |
12 | ;;; under the terms of the GNU General Public License as published by | |
13 | ;;; the Free Software Foundation; either version 3 of the License, or (at | |
14 | ;;; your option) any later version. | |
15 | ;;; | |
16 | ;;; GNU Guix is distributed in the hope that it will be useful, but | |
17 | ;;; WITHOUT ANY WARRANTY; without even the implied warranty of | |
18 | ;;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | |
19 | ;;; GNU General Public License for more details. | |
20 | ;;; | |
21 | ;;; You should have received a copy of the GNU General Public License | |
22 | ;;; along with GNU Guix. If not, see <http://www.gnu.org/licenses/>. | |
23 | ||
24 | (define-module (gnu packages chemistry) | |
25 | #:use-module (guix packages) | |
4ae16f9c | 26 | #:use-module (guix utils) |
73114e30 KH |
27 | #:use-module ((guix licenses) #:prefix license:) |
28 | #:use-module (guix download) | |
631249dd | 29 | #:use-module (guix git-download) |
0c468cb5 | 30 | #:use-module (gnu packages) |
348edd91 | 31 | #:use-module (gnu packages algebra) |
7d01ee66 | 32 | #:use-module (gnu packages boost) |
06ed1dba | 33 | #:use-module (gnu packages check) |
a49eb85c | 34 | #:use-module (gnu packages compression) |
7d01ee66 KK |
35 | #:use-module (gnu packages documentation) |
36 | #:use-module (gnu packages gl) | |
06ed1dba | 37 | #:use-module (gnu packages graphviz) |
f250a868 KH |
38 | #:use-module (gnu packages gv) |
39 | #:use-module (gnu packages maths) | |
06ed1dba VL |
40 | #:use-module (gnu packages mpi) |
41 | #:use-module (gnu packages perl) | |
348edd91 | 42 | #:use-module (gnu packages pkg-config) |
73114e30 | 43 | #:use-module (gnu packages python) |
44d10b1f | 44 | #:use-module (gnu packages python-xyz) |
7d01ee66 | 45 | #:use-module (gnu packages qt) |
06ed1dba | 46 | #:use-module (gnu packages sphinx) |
348edd91 KK |
47 | #:use-module (gnu packages xml) |
48 | #:use-module (guix build-system cmake) | |
a49eb85c | 49 | #:use-module (guix build-system gnu) |
73114e30 KH |
50 | #:use-module (guix build-system python)) |
51 | ||
7d01ee66 KK |
52 | (define-public avogadro |
53 | (package | |
54 | (name "avogadro") | |
55 | (version "1.2.0") | |
631249dd TGR |
56 | (source |
57 | (origin | |
58 | (method git-fetch) | |
59 | (uri (git-reference | |
b0e7b699 | 60 | (url "https://github.com/cryos/avogadro") |
631249dd TGR |
61 | (commit version))) |
62 | (sha256 | |
63 | (base32 "0258py3lkba85qhs5ynancinyym61vlp0zaq9yrfs3hhnhpzv9n2")) | |
64 | (file-name (git-file-name name version)) | |
65 | (patches | |
66 | (search-patches "avogadro-eigen3-update.patch" | |
67 | "avogadro-python-eigen-lib.patch" | |
68 | "avogadro-boost148.patch")))) | |
7d01ee66 KK |
69 | (build-system cmake-build-system) |
70 | (arguments | |
4ae16f9c | 71 | `(#:tests? #f |
7d01ee66 KK |
72 | #:configure-flags |
73 | (list "-DENABLE_GLSL=ON" | |
74 | (string-append "-DPYTHON_LIBRARIES=" | |
75 | (assoc-ref %build-inputs "python") | |
76 | "/lib") | |
77 | (string-append "-DPYTHON_INCLUDE_DIRS=" | |
78 | (assoc-ref %build-inputs "python") | |
4ae16f9c EF |
79 | "/include/python" |
80 | ,(version-major+minor | |
81 | (package-version python)))) | |
7d01ee66 KK |
82 | #:phases |
83 | (modify-phases %standard-phases | |
84 | (add-after 'unpack 'patch-python-lib-path | |
85 | (lambda* (#:key outputs #:allow-other-keys) | |
86 | ;; This is necessary to install the Python module in the correct | |
87 | ;; directory. | |
88 | (substitute* "libavogadro/src/python/CMakeLists.txt" | |
89 | (("^EXECUTE_PROCESS.*$") "") | |
90 | (("^.*from sys import stdout.*$") "") | |
91 | (("^.*OUTPUT_VARIABLE.*") | |
92 | (string-append "set(PYTHON_LIB_PATH \"" | |
93 | (assoc-ref outputs "out") | |
4ae16f9c EF |
94 | "/lib/python" |
95 | ,(version-major+minor | |
96 | (package-version python)) | |
97 | "/site-packages\")"))) | |
7d01ee66 KK |
98 | #t)) |
99 | (add-after 'install 'wrap-program | |
100 | (lambda* (#:key inputs outputs #:allow-other-keys) | |
101 | ;; Make sure 'avogadro' runs with the correct PYTHONPATH. | |
102 | (let* ((out (assoc-ref outputs "out"))) | |
103 | (setenv "PYTHONPATH" | |
104 | (string-append | |
105 | (assoc-ref outputs "out") | |
4ae16f9c EF |
106 | "/lib/python" |
107 | ,(version-major+minor | |
108 | (package-version python)) | |
109 | "/site-packages:" | |
7d01ee66 KK |
110 | (getenv "PYTHONPATH"))) |
111 | (wrap-program (string-append out "/bin/avogadro") | |
112 | `("PYTHONPATH" ":" prefix (,(getenv "PYTHONPATH"))))) | |
113 | #t))))) | |
114 | (native-inputs | |
115 | `(("doxygen" ,doxygen) | |
116 | ("pkg-config" ,pkg-config))) | |
117 | (inputs | |
118 | `(("boost" ,boost) | |
119 | ("eigen" ,eigen) | |
120 | ("glew" ,glew) | |
121 | ("openbabel" ,openbabel) | |
122 | ("python" ,python-2) | |
123 | ("python-numpy" ,python2-numpy) | |
124 | ("python-pyqt" ,python2-pyqt-4) | |
125 | ("python-sip" ,python2-sip) | |
126 | ("qt" ,qt-4) | |
127 | ("zlib" ,zlib))) | |
128 | (home-page "https://avogadro.cc") | |
129 | (synopsis "Advanced molecule editor") | |
130 | (description | |
131 | "Avogadro is an advanced molecule editor and visualizer designed for use | |
132 | in computational chemistry, molecular modeling, bioinformatics, materials | |
133 | science, and related areas. It offers flexible high quality rendering and a | |
134 | powerful plugin architecture.") | |
135 | (license license:gpl2+))) | |
136 | ||
73114e30 KH |
137 | (define-public domainfinder |
138 | (package | |
139 | (name "domainfinder") | |
140 | (version "2.0.5") | |
141 | (source | |
142 | (origin | |
143 | (method url-fetch) | |
144 | (uri (string-append "https://bitbucket.org/khinsen/" | |
145 | "domainfinder/downloads/DomainFinder-" | |
146 | version ".tar.gz")) | |
147 | (sha256 | |
148 | (base32 | |
149 | "1z26lsyf7xwnzwjvimmbla7ckipx6p734w7y0jk2a2fzci8fkdcr")))) | |
150 | (build-system python-build-system) | |
151 | (inputs | |
152 | `(("python-mmtk" ,python2-mmtk))) | |
153 | (arguments | |
154 | `(#:python ,python-2 | |
155 | ;; No test suite | |
156 | #:tests? #f)) | |
7f489c56 | 157 | (home-page "http://dirac.cnrs-orleans.fr/DomainFinder.html") |
73114e30 KH |
158 | (synopsis "Analysis of dynamical domains in proteins") |
159 | (description "DomainFinder is an interactive program for the determination | |
160 | and characterization of dynamical domains in proteins. It can infer dynamical | |
161 | domains by comparing two protein structures, or from normal mode analysis on a | |
162 | single structure. The software is currently not actively maintained and works | |
163 | only with Python 2 and NumPy < 1.9.") | |
164 | (license license:cecill-c))) | |
f250a868 | 165 | |
a49eb85c KK |
166 | (define-public inchi |
167 | (package | |
168 | (name "inchi") | |
169 | (version "1.05") | |
170 | (source (origin | |
171 | (method url-fetch) | |
172 | (uri (string-append "http://www.inchi-trust.org/download/" | |
173 | (string-join (string-split version #\.) "") | |
174 | "/INCHI-1-SRC.zip")) | |
175 | (sha256 | |
176 | (base32 | |
177 | "081pcjx1z5jm23fs1pl2r3bccia0ww8wfkzcjpb7byhn7b513hsa")) | |
178 | (file-name (string-append name "-" version ".zip")))) | |
179 | (build-system gnu-build-system) | |
180 | (arguments | |
181 | '(#:tests? #f ; no check target | |
182 | #:phases | |
183 | (modify-phases %standard-phases | |
184 | (delete 'configure) ; no configure script | |
185 | (add-before 'build 'chdir-to-build-directory | |
186 | (lambda _ (chdir "INCHI_EXE/inchi-1/gcc") #t)) | |
187 | (add-after 'build 'build-library | |
188 | (lambda _ | |
189 | (chdir "../../../INCHI_API/libinchi/gcc") | |
190 | (invoke "make"))) | |
191 | (replace 'install | |
192 | (lambda* (#:key inputs outputs #:allow-other-keys) | |
193 | (let* ((out (assoc-ref outputs "out")) | |
194 | (bin (string-append out "/bin")) | |
195 | (doc (string-append out "/share/doc/inchi")) | |
196 | (include-dir (string-append out "/include/inchi")) | |
197 | (lib (string-append out "/lib/inchi")) | |
198 | (inchi-doc (assoc-ref inputs "inchi-doc")) | |
199 | (unzip (string-append (assoc-ref inputs "unzip") | |
200 | "/bin/unzip"))) | |
201 | (chdir "../../..") | |
202 | ;; Install binary. | |
203 | (with-directory-excursion "INCHI_EXE/bin/Linux" | |
204 | (rename-file "inchi-1" "inchi") | |
205 | (install-file "inchi" bin)) | |
206 | ;; Install libraries. | |
207 | (with-directory-excursion "INCHI_API/bin/Linux" | |
208 | (for-each (lambda (file) | |
209 | (install-file file lib)) | |
210 | (find-files "." "libinchi\\.so\\.1\\.*"))) | |
211 | ;; Install header files. | |
212 | (with-directory-excursion "INCHI_BASE/src" | |
213 | (for-each (lambda (file) | |
214 | (install-file file include-dir)) | |
215 | (find-files "." "\\.h$"))) | |
216 | ;; Install documentation. | |
217 | (mkdir-p doc) | |
218 | (invoke unzip "-j" "-d" doc inchi-doc) | |
219 | #t)))))) | |
220 | (native-inputs | |
221 | `(("unzip" ,unzip) | |
222 | ("inchi-doc" | |
223 | ,(origin | |
224 | (method url-fetch) | |
225 | (uri (string-append "http://www.inchi-trust.org/download/" | |
226 | (string-join (string-split version #\.) "") | |
227 | "/INCHI-1-DOC.zip")) | |
228 | (sha256 | |
229 | (base32 | |
230 | "1id1qb2y4lwsiw91qr2yqpn6kxbwjwhjk0hb2rwk4fxhdqib6da6")) | |
231 | (file-name (string-append name "-" version ".zip")))))) | |
232 | (home-page "https://www.inchi-trust.org") | |
233 | (synopsis "Utility for manipulating machine-readable chemical structures") | |
234 | (description | |
235 | "The @dfn{InChI} (IUPAC International Chemical Identifier) algorithm turns | |
236 | chemical structures into machine-readable strings of information. InChIs are | |
237 | unique to the compound they describe and can encode absolute stereochemistry | |
238 | making chemicals and chemistry machine-readable and discoverable. A simple | |
239 | analogy is that InChI is the bar-code for chemistry and chemical structures.") | |
240 | (license (license:non-copyleft | |
241 | "file://LICENCE" | |
242 | "See LICENCE in the distribution.")))) | |
243 | ||
f250a868 KH |
244 | (define with-numpy-1.8 |
245 | (package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8)))) | |
246 | ||
247 | (define-public nmoldyn | |
248 | (package | |
249 | (name "nmoldyn") | |
250 | (version "3.0.11") | |
251 | (source | |
252 | (origin | |
e2293cbb KH |
253 | (method git-fetch) |
254 | (uri (git-reference | |
255 | (url "https://github.com/khinsen/nMOLDYN3") | |
256 | (commit (string-append "v" version)))) | |
257 | (file-name (git-file-name name version)) | |
f250a868 KH |
258 | (sha256 |
259 | (base32 | |
e2293cbb | 260 | "016h4bqg419p6s7bcx55q5iik91gqmk26hbnfgj2j6zl0j36w51r")))) |
f250a868 KH |
261 | (build-system python-build-system) |
262 | (inputs | |
263 | `(("python-matplotlib" ,(with-numpy-1.8 python2-matplotlib)) | |
c695fb76 TGR |
264 | ("python-scientific" ,python2-scientific) |
265 | ("netcdf" ,netcdf) | |
f250a868 KH |
266 | ("gv" ,gv))) |
267 | (propagated-inputs | |
268 | `(("python-mmtk" ,python2-mmtk))) | |
269 | (arguments | |
270 | `(#:python ,python-2 | |
271 | #:tests? #f ; No test suite | |
272 | #:phases | |
273 | (modify-phases %standard-phases | |
274 | (add-before 'build 'create-linux2-directory | |
275 | (lambda _ | |
276 | (mkdir-p "nMOLDYN/linux2"))) | |
277 | (add-before 'build 'change-PDF-viewer | |
278 | (lambda* (#:key inputs #:allow-other-keys) | |
279 | (substitute* "nMOLDYN/Preferences.py" | |
280 | ;; Set the paths for external executables, substituting | |
281 | ;; gv for acroread. | |
282 | ;; There is also vmd_path, but VMD is not free software | |
283 | ;; and Guix contains currently no free molecular viewer that | |
284 | ;; could be substituted. | |
285 | (("PREFERENCES\\['acroread_path'\\] = ''") | |
30d0f7fa | 286 | (format #f "PREFERENCES['acroread_path'] = '~a'" |
f250a868 KH |
287 | (which "gv"))) |
288 | (("PREFERENCES\\['ncdump_path'\\] = ''") | |
30d0f7fa | 289 | (format #f "PREFERENCES['ncdump_path'] = '~a'" |
f250a868 KH |
290 | (which "ncdump"))) |
291 | (("PREFERENCES\\['ncgen_path'\\] = ''") | |
30d0f7fa | 292 | (format #f "PREFERENCES['ncgen_path'] = '~a'" |
f250a868 KH |
293 | (which "ncgen3"))) |
294 | (("PREFERENCES\\['task_manager_path'\\] = ''") | |
30d0f7fa | 295 | (format #f "PREFERENCES['task_manager_path'] = '~a'" |
f250a868 KH |
296 | (which "task_manager"))) |
297 | ;; Show documentation as PDF | |
298 | (("PREFERENCES\\['documentation_style'\\] = 'html'") | |
299 | "PREFERENCES['documentation_style'] = 'pdf'") )))))) | |
357328d2 | 300 | (home-page "http://dirac.cnrs-orleans.fr/nMOLDYN.html") |
f250a868 KH |
301 | (synopsis "Analysis software for Molecular Dynamics trajectories") |
302 | (description "nMOLDYN is an interactive analysis program for Molecular Dynamics | |
303 | simulations. It is especially designed for the computation and decomposition of | |
304 | neutron scattering spectra, but also computes other quantities. The software | |
305 | is currently not actively maintained and works only with Python 2 and | |
306 | NumPy < 1.9.") | |
307 | (license license:cecill))) | |
348edd91 | 308 | |
1c560401 VL |
309 | (define-public tng |
310 | (package | |
311 | (name "tng") | |
312 | (version "1.8.2") | |
313 | (source (origin | |
314 | (method git-fetch) | |
315 | (uri (git-reference | |
b0e7b699 | 316 | (url "https://github.com/gromacs/tng") |
1c560401 VL |
317 | (commit (string-append "v" version)))) |
318 | (file-name (git-file-name name version)) | |
319 | (sha256 | |
320 | (base32 | |
321 | "1apf2n8nb34z09xarj7k4jgriq283l769sakjmj5aalpbilvai4q")))) | |
322 | (build-system cmake-build-system) | |
323 | (inputs | |
324 | `(("zlib" ,zlib))) | |
325 | (arguments | |
326 | `(#:phases | |
327 | (modify-phases %standard-phases | |
328 | (add-after 'unpack 'remove-bundled-zlib | |
329 | (lambda _ | |
330 | (delete-file-recursively "external") | |
331 | #t)) | |
332 | (replace 'check | |
333 | (lambda _ | |
334 | (invoke "../build/bin/tests/tng_testing") | |
335 | #t))))) | |
336 | (home-page "https://github.com/gromacs/tng") | |
337 | (synopsis "Trajectory Next Generation binary format manipulation library") | |
338 | (description "TRAJNG (Trajectory next generation) is a program library for | |
339 | handling molecular dynamics (MD) trajectories. It can store coordinates, and | |
340 | optionally velocities and the H-matrix. Coordinates and velocities are | |
341 | stored with user-specified precision.") | |
342 | (license license:bsd-3))) | |
343 | ||
06ed1dba VL |
344 | (define-public gromacs |
345 | (package | |
346 | (name "gromacs") | |
347 | (version "2020.2") | |
348 | (source (origin | |
349 | (method url-fetch) | |
350 | (uri (string-append "http://ftp.gromacs.org/pub/gromacs/gromacs-" | |
351 | version ".tar.gz")) | |
352 | (sha256 | |
353 | (base32 | |
354 | "1wyjgcdl30wy4hy6jvi9lkq53bqs9fgfq6fri52dhnb3c76y8rbl")) | |
355 | ;; Our version of tinyxml2 is far newer than the bundled one and | |
356 | ;; require fixing `testutils' code. See patch header for more info | |
357 | (patches (search-patches "gromacs-tinyxml2.patch")))) | |
358 | (build-system cmake-build-system) | |
359 | (arguments | |
360 | `(#:configure-flags | |
361 | (list "-DGMX_DEVELOPER_BUILD=on" ; Needed to run tests | |
362 | ;; Unbundling | |
363 | "-DGMX_USE_LMFIT=EXTERNAL" | |
364 | "-DGMX_BUILD_OWN_FFTW=off" | |
365 | "-DGMX_EXTERNAL_BLAS=on" | |
366 | "-DGMX_EXTERNAL_LAPACK=on" | |
367 | "-DGMX_EXTERNAL_TNG=on" | |
368 | "-DGMX_EXTERNAL_ZLIB=on" | |
369 | "-DGMX_EXTERNAL_TINYXML2=on" | |
370 | (string-append "-DTinyXML2_DIR=" | |
371 | (assoc-ref %build-inputs "tinyxml2")) | |
372 | ;; Workaround for cmake/FindSphinx.cmake version parsing that does | |
373 | ;; not understand the guix-wrapped `sphinx-build --version' answer | |
374 | (string-append "-DSPHINX_EXECUTABLE_VERSION=" | |
375 | ,(package-version python-sphinx))) | |
376 | #:phases | |
377 | (modify-phases %standard-phases | |
378 | (add-after 'unpack 'fixes | |
379 | (lambda* (#:key inputs #:allow-other-keys) | |
380 | ;; Still bundled: part of gromacs, source behind registration | |
381 | ;; but free software anyways | |
382 | ;;(delete-file-recursively "src/external/vmd_molfile") | |
383 | ;; Still bundled: threads-based OpenMPI-compatible fallback | |
384 | ;; designed to be bundled like that | |
385 | ;;(delete-file-recursively "src/external/thread_mpi") | |
386 | ;; Unbundling | |
387 | (delete-file-recursively "src/external/lmfit") | |
388 | (delete-file-recursively "src/external/clFFT") | |
389 | (delete-file-recursively "src/external/fftpack") | |
390 | (delete-file-recursively "src/external/build-fftw") | |
391 | (delete-file-recursively "src/external/tng_io") | |
392 | (delete-file-recursively "src/external/tinyxml2") | |
393 | (delete-file-recursively "src/external/googletest") | |
394 | (copy-recursively (assoc-ref inputs "googletest-source") | |
395 | "src/external/googletest") | |
396 | ;; This test warns about the build host hardware, disable | |
397 | (substitute* "src/gromacs/hardware/tests/hardwaretopology.cpp" | |
398 | (("TEST\\(HardwareTopologyTest, HwlocExecute\\)") | |
399 | "void __guix_disabled()")) | |
400 | #t))))) | |
401 | (native-inputs | |
402 | `(("doxygen" ,doxygen) | |
403 | ("googletest-source" ,(package-source googletest)) | |
404 | ("graphviz" ,graphviz) | |
405 | ("pkg-config" ,pkg-config) | |
406 | ("python" ,python) | |
407 | ("python-pygments" ,python-pygments) | |
408 | ("python-sphinx" ,python-sphinx))) | |
409 | (inputs | |
410 | `(("fftwf" ,fftwf) | |
411 | ("hwloc" ,hwloc-2 "lib") | |
412 | ("lmfit" ,lmfit) | |
413 | ("openblas" ,openblas) | |
414 | ("perl" ,perl) | |
415 | ("tinyxml2" ,tinyxml2) | |
416 | ("tng" ,tng))) | |
417 | (home-page "http://www.gromacs.org/") | |
418 | (synopsis "Molecular dynamics software package") | |
419 | (description "GROMACS is a versatile package to perform molecular dynamics, | |
420 | i.e. simulate the Newtonian equations of motion for systems with hundreds to | |
421 | millions of particles. It is primarily designed for biochemical molecules like | |
422 | proteins, lipids and nucleic acids that have a lot of complicated bonded | |
423 | interactions, but since GROMACS is extremely fast at calculating the nonbonded | |
424 | interactions (that usually dominate simulations) many groups are also using it | |
425 | for research on non-biological systems, e.g. polymers. GROMACS supports all the | |
426 | usual algorithms you expect from a modern molecular dynamics implementation.") | |
427 | (license license:lgpl2.1+))) | |
428 | ||
348edd91 KK |
429 | (define-public openbabel |
430 | (package | |
431 | (name "openbabel") | |
432 | (version "2.4.1") | |
433 | (source (origin | |
434 | (method url-fetch) | |
435 | (uri (string-append "mirror://sourceforge/" name "/" name "/" | |
436 | version "/" name "-" version ".tar.gz")) | |
437 | (sha256 | |
438 | (base32 | |
eb5ece73 KK |
439 | "1z3d6xm70dpfikhwdnbzc66j2l49vq105ch041wivrfz5ic3ch90")) |
440 | (patches | |
441 | (search-patches "openbabel-fix-crash-on-nwchem-output.patch")))) | |
348edd91 KK |
442 | (build-system cmake-build-system) |
443 | (arguments | |
444 | `(#:configure-flags | |
445 | (list "-DOPENBABEL_USE_SYSTEM_INCHI=ON" | |
446 | (string-append "-DINCHI_LIBRARY=" | |
447 | (assoc-ref %build-inputs "inchi") | |
448 | "/lib/inchi/libinchi.so.1") | |
449 | (string-append "-DINCHI_INCLUDE_DIR=" | |
450 | (assoc-ref %build-inputs "inchi") "/include/inchi")) | |
451 | #:test-target "test")) | |
452 | (native-inputs | |
453 | `(("pkg-config" ,pkg-config))) | |
454 | (inputs | |
455 | `(("eigen" ,eigen) | |
456 | ("inchi" ,inchi) | |
457 | ("libxml2" ,libxml2) | |
458 | ("zlib" ,zlib))) | |
459 | (home-page "http://openbabel.org/wiki/Main_Page") | |
460 | (synopsis "Chemistry data manipulation toolbox") | |
461 | (description | |
462 | "Open Babel is a chemical toolbox designed to speak the many languages of | |
463 | chemical data. It's a collaborative project allowing anyone to search, convert, | |
464 | analyze, or store data from molecular modeling, chemistry, solid-state | |
465 | materials, biochemistry, or related areas.") | |
466 | (license license:gpl2))) |