@@ -1022,3 +1022,84 @@ (define-public avalon-toolkit
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)))