From: David Elsing <david.elsing@posteo.net>
To: 58261@debbugs.gnu.org
Cc: David Elsing <david.elsing@posteo.net>
Subject: [bug#58261] [PATCH v2 12/13] gnu: Add ringdecomposerlib.
Date: Fri, 7 Oct 2022 15:22:25 +0000 [thread overview]
Message-ID: <20221007152226.362-1-david.elsing@posteo.net> (raw)
In-Reply-To: <cover.1664725832.git.david.elsing@posteo.net>
* gnu/packages/chemistry.scm (ringdecomposerlib): New variable.
---
gnu/packages/chemistry.scm | 80 ++++++++++++++++++++++++++++++++++++++
1 file changed, 80 insertions(+)
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index e52dd2f3b6..43953238cd 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -1021,3 +1021,83 @@ (define-public avalontoolkit
canonicalization of SMILES and MOL files, molecular structure fingerprinting
and rendering molecules.")
(license license:bsd-3)))
+
+(define-public ringdecomposerlib
+ (package
+ (name "ringdecomposerlib")
+ (version "1.1.3")
+ (source (origin
+ (method git-fetch)
+ (uri (git-reference
+ (url "https://github.com/rareylab/RingDecomposerLib")
+ (commit (string-append "v" version "_rdkit"))))
+ (file-name (git-file-name name version))
+ (sha256
+ (base32
+ "1rxzs2wpkkdi40wdzxc4sn0brk7dm7ivgqyfh38gf2f5c7pbg0wi"))))
+ (build-system cmake-build-system)
+ (arguments
+ (list
+ #:configure-flags
+ #~(list "-DBUILD_PYTHON_WRAPPER=ON"
+ "-DPYTHON_EXECUTABLE=python3"
+ (string-append "-DPYTHON_FLAGS=;--prefix=" #$output ";--root=/"))
+ #:imported-modules (append %cmake-build-system-modules
+ '((guix build python-build-system)))
+ #:modules '((guix build cmake-build-system)
+ (guix build utils)
+ ((guix build python-build-system)
+ #:select (add-installed-pythonpath)))
+ #:phases
+ #~(modify-phases %standard-phases
+ (add-before 'configure 'patch-cmake
+ (lambda _
+ (substitute* (list "src/Test/CMakeLists.txt"
+ "src/RingDecomposerLib/CMakeLists.txt")
+ (("build_.*STATIC") "#"))
+ (substitute* "test/CMakeLists.txt"
+ (("STATIC_TEST") "SHARED_TEST"))
+ ;; Link Python library against shared library
+ (substitute* "src/python/CMakeLists.txt"
+ (("RingDecomposerLibStatic") "RingDecomposerLib"))
+ (substitute* "src/python/setup.py.in"
+ (("static_libs =.*") "static_libs = []\n")
+ (("shared_libs\\s*=.*")
+ (string-append
+ "shared_libs = ['RingDecomposerLib']"))
+ (("library_dirs\\s*=\\s*\\[\\]")
+ "library_dirs = ['${CMAKE_BINARY_DIR}/src/RingDecomposerLib']")
+ (("extra_objects=.*")
+ (string-append "extra_link_args=['-Wl,-rpath=" #$output "/lib'],\n")))))
+ (add-after 'build 'build-doc
+ (lambda _
+ ;; Disable redundant LaTeX documentation
+ (substitute* "../source/documentation/sphinx/conf.py"
+ (("^(subprocess.*latex|shutil).*") ""))
+ (substitute* "../source/documentation/doxygen.cfg"
+ (("GENERATE_LATEX.*YES") "GENERATE_LATEX = NO"))
+ ;; Build HTML documentation
+ (invoke "sphinx-build" "-b" "html"
+ "../source/documentation/sphinx" "html")))
+ (add-after 'install 'install-doc
+ (lambda _
+ ;; Not reproducible
+ (delete-file-recursively "html/.doctrees")
+ (copy-recursively "html"
+ (string-append #$output "/share/doc/"
+ #$name "-" #$version "/html"))))
+ (delete 'check)
+ (add-after 'install 'check
+ (assoc-ref %standard-phases 'check))
+ (add-before 'check 'set-pythonpath
+ (lambda* (#:key inputs outputs #:allow-other-keys)
+ (add-installed-pythonpath inputs outputs))))))
+ (inputs (list python))
+ (native-inputs (list doxygen python python-cython python-sphinx))
+ (home-page "https://github.com/rareylab/RingDecomposerLib")
+ (synopsis "Library for calculating ring topology descriptions such as
+unique ring families")
+ (description "ringdecomposerlib is a library for the calculation of
+unique ring families, relevant cycles, the smallest set of smallest rings and
+other ring topology descriptions.")
+ (license license:bsd-3)))
--
2.37.0
next prev parent reply other threads:[~2022-10-07 16:16 UTC|newest]
Thread overview: 87+ messages / expand[flat|nested] mbox.gz Atom feed top
2022-10-02 22:55 [bug#58261] [PATCH 00/11] Add rdkit David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 01/11] gnu: Add fast-float David Elsing
2022-10-04 6:57 ` Liliana Marie Prikler via Guix-patches via
2022-10-07 15:08 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 02/11] gnu: Add pocketfft David Elsing
2022-10-04 7:09 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 03/11] gnu: Add sajson David Elsing
2022-10-04 7:22 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 04/11] gnu: Add tinydir David Elsing
2022-10-04 7:27 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:13 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 05/11] gnu: Add optionparser David Elsing
2022-10-04 7:42 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 06/11] gnu: Add gemmi David Elsing
2022-10-04 7:49 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:17 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 07/11] gnu: Add freesasa David Elsing
2022-10-04 8:02 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:19 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 08/11] gnu: Add maeparser David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 09/11] gnu: Add coordgenlibs David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind David Elsing
2022-10-04 7:54 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:25 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 11/11] gnu: Add rdkit David Elsing
2022-10-04 8:13 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:29 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 00/13] Add rdkit v2 David Elsing
2022-10-09 10:02 ` Liliana Marie Prikler
2022-10-13 20:58 ` David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 00/15] Add rdkit v3 David Elsing
2022-10-15 14:37 ` bug#58261: " Liliana Marie Prikler
2022-10-17 9:55 ` [bug#58261] " David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 01/15] gnu: Add fast-float David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 02/15] gnu: Add pocketfft-cpp David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 03/15] gnu: Add sajson David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 04/15] gnu: Add cbehave David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 05/15] gnu: Add tinydir David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 06/15] gnu: Add optionparser David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 07/15] gnu: Add sajson-for-gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 08/15] gnu: Add gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 09/15] gnu: Add freesasa David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 10/15] gnu: Add maeparser David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 11/15] gnu: Add coordgenlibs David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 12/15] gnu: Add yaehmop David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 13/15] gnu: Add avalon-toolkit David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 14/15] gnu: Add ringdecomposerlib David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 15/15] gnu: Add rdkit David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 01/13] gnu: Add fast-float David Elsing
2022-10-09 10:04 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 02/13] gnu: Add pocketfft David Elsing
2022-10-09 11:42 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 03/13] gnu: Add sajson David Elsing
2022-10-09 11:46 ` Liliana Marie Prikler
2022-10-13 20:59 ` David Elsing
2022-10-14 21:30 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 04/13] gnu: Add tinydir David Elsing
2022-10-09 11:48 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 05/13] gnu: Add optionparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 06/13] gnu: Add gemmi David Elsing
2022-10-09 11:54 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:32 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 07/13] gnu: Add freesasa David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 08/13] gnu: Add maeparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs David Elsing
2022-10-09 11:56 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 10/13] gnu: Add yaehmop-tightbind David Elsing
2022-10-09 12:02 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:33 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 11/13] gnu: Add avalontoolkit David Elsing
2022-10-09 12:06 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
2022-10-07 15:22 ` David Elsing [this message]
2022-10-07 15:22 ` [bug#58261] [PATCH v2 13/13] gnu: Add rdkit David Elsing
2022-10-09 12:12 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
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