119 lines
4.1 KiB
Ruby
119 lines
4.1 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_2022_03_5.tar.gz"
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sha256 "38e6fb9f063b6132310f17e654f2c4350876f9164b0a17b49fe3df7d0555a744"
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license "BSD-3-Clause"
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revision 3
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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_monterey: "3e3aada59bde3094ee33d609555238d6b1c5925bc90c294dec635c6cc80ac8a3"
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sha256 cellar: :any, arm64_big_sur: "6505d172d6d65d33f58cf06f3e1eb7108c17e7256c8109ae0f1345d08a88fb2e"
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sha256 cellar: :any, monterey: "12ea4b81ef14de55768330dc062ada65c1196e9fd168dd687cd0206e20efdab2"
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sha256 cellar: :any, big_sur: "470aeb0cc56610f8a47417047198bd2d950bea88de353736d946c8b1bc9f4af3"
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sha256 cellar: :any, catalina: "7dd09a04d3b9bb69bd34515772f9b4c32f189696a8796bfe58457a00ab02cbea"
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sha256 cellar: :any_skip_relocation, x86_64_linux: "6acce1dfac78b50c68ec7245a5d1139a8519c3a99807505f2b6df04ea793d7af"
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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@14"
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depends_on "py3cairo"
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depends_on "python@3.10"
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def python
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deps.map(&:to_formula)
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.find { |f| f.name.match?(/^python@\d\.\d+$/) }
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end
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# Get Python location
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def python_executable
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python.opt_libexec/"bin/python"
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end
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def postgresql
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Formula["postgresql@14"]
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end
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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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py3ver = Language::Python.major_minor_version python_executable
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py3prefix = if OS.mac?
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python.opt_frameworks/"Python.framework/Versions"/py3ver
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else
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python.opt_prefix
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end
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py3include = py3prefix/"include/python#{py3ver}"
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site_packages = Language::Python.site_packages(python_executable)
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numpy_include = Formula["numpy"].opt_prefix/site_packages/"numpy/core/include"
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pg_config = postgresql.opt_bin/"pg_config"
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postgresql_lib = Utils.safe_popen_read(pg_config, "--pkglibdir").chomp
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postgresql_include = Utils.safe_popen_read(pg_config, "--includedir-server").chomp
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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 = %W[
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-DCMAKE_INSTALL_RPATH=#{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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-DPostgreSQL_LIBRARY=#{postgresql_lib}
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-DPostgreSQL_INCLUDE_DIR=#{postgresql_include}
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]
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system "cmake", "-S", ".", "-B", "build", *args, *std_cmake_args
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system "cmake", "--build", "build"
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system "cmake", "--install", "build"
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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=#{opt_share}/RDKit
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EOS
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end
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test do
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system python_executable, "-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("#{python_executable} test.py 2>&1")
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end
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end
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