99 lines
3.6 KiB
Ruby
99 lines
3.6 KiB
Ruby
class Rdkit < Formula
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desc "Open-source chemoinformatics library"
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homepage "https://rdkit.org/"
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url "https://github.com/rdkit/rdkit/archive/Release_2021_03_5.tar.gz"
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sha256 "ee7ed4189ab03cf805ab9db59121ab3ebcba4c799389d053046d7cab4dd8401e"
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license "BSD-3-Clause"
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head "https://github.com/rdkit/rdkit.git", branch: "master"
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livecheck do
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url :stable
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regex(/^Release[._-](\d+(?:[._]\d+)+)$/i)
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strategy :git do |tags|
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tags.map { |tag| tag[regex, 1]&.gsub("_", ".") }.compact
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end
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end
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bottle do
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sha256 cellar: :any, arm64_big_sur: "afc72d00f5d6ce27e32d9f29c8fae0b4e19177b44d7fb626ed0831c336685606"
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sha256 cellar: :any, big_sur: "66468b15e7392d673b64fb3ccd88d54d0a1f12fc20741f2aebbfccac7aaeb982"
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sha256 cellar: :any, catalina: "1e4bb08e11fd7acb40c17521032f9f99735fde9b8ac0a89c14a8557ea13f8c57"
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sha256 cellar: :any, mojave: "88689935bdc08604cecf7f278dade986ea7942cec5f3a9d7d5f1aca16330187f"
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sha256 cellar: :any_skip_relocation, x86_64_linux: "72b0839c48f2202ebccc1a67c36c69a2da74df16812cae1ea1bfe9dd88f68e1d"
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end
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depends_on "cmake" => :build
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depends_on "swig" => :build
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depends_on "boost"
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depends_on "boost-python3"
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depends_on "eigen"
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depends_on "freetype"
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depends_on "numpy"
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depends_on "postgresql"
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depends_on "py3cairo"
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depends_on "python@3.9"
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def install
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ENV.cxx11
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ENV.libcxx
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ENV.append "CFLAGS", "-Wno-parentheses -Wno-logical-op-parentheses -Wno-format"
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ENV.append "CXXFLAGS", "-Wno-parentheses -Wno-logical-op-parentheses -Wno-format"
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# Get Python location
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python_executable = Formula["python@3.9"].opt_bin/"python3"
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py3ver = Language::Python.major_minor_version Formula["python@3.9"].opt_bin/"python3"
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py3prefix = if OS.mac?
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Formula["python@3.9"].opt_frameworks/"Python.framework/Versions/#{py3ver}"
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else
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Formula["python@3.9"].opt_prefix
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end
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py3include = "#{py3prefix}/include/python#{py3ver}"
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numpy_include = Formula["numpy"].opt_lib/"python#{py3ver}/site-packages/numpy/core/include"
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# set -DMAEPARSER and COORDGEN_FORCE_BUILD=ON to avoid conflicts with some formulae i.e. open-babel
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args = std_cmake_args + %W[
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-DCMAKE_INSTALL_RPATH=#{opt_lib}
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-DRDK_INSTALL_INTREE=OFF
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-DRDK_BUILD_SWIG_WRAPPERS=OFF
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-DRDK_BUILD_AVALON_SUPPORT=ON
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-DRDK_BUILD_PGSQL=ON
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-DRDK_PGSQL_STATIC=ON
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-DMAEPARSER_FORCE_BUILD=ON
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-DCOORDGEN_FORCE_BUILD=ON
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-DRDK_BUILD_INCHI_SUPPORT=ON
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-DRDK_BUILD_CPP_TESTS=OFF
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-DRDK_INSTALL_STATIC_LIBS=OFF
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-DRDK_BUILD_CAIRO_SUPPORT=ON
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-DRDK_BUILD_YAEHMOP_SUPPORT=ON
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-DRDK_BUILD_FREESASA_SUPPORT=ON
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-DBoost_NO_BOOST_CMAKE=ON
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-DPYTHON_INCLUDE_DIR=#{py3include}
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-DPYTHON_EXECUTABLE=#{python_executable}
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-DPYTHON_NUMPY_INCLUDE_PATH=#{numpy_include}
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]
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system "cmake", ".", *args
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system "make"
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system "make", "install"
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site_packages = "lib/python#{py3ver}/site-packages"
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(prefix/site_packages/"homebrew-rdkit.pth").write libexec/site_packages
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end
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def caveats
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<<~EOS
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You may need to add RDBASE to your environment variables.
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For Bash, put something like this in your $HOME/.bashrc:
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export RDBASE=#{HOMEBREW_PREFIX}/share/RDKit
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EOS
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end
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test do
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system Formula["python@3.9"].opt_bin/"python3", "-c", "import rdkit"
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(testpath/"test.py").write <<~EOS
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from rdkit import Chem ; print(Chem.MolToSmiles(Chem.MolFromSmiles('C1=CC=CN=C1')))
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EOS
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assert_match "c1ccncc1", shell_output("#{Formula["python@3.9"].opt_bin}/python3 test.py 2>&1")
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end
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end
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