80 lines
2.8 KiB
Ruby
80 lines
2.8 KiB
Ruby
class Rdkit < Formula
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desc "Interpreted, interactive, object-oriented programming language"
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homepage "https://rdkit.org/"
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url "https://github.com/rdkit/rdkit/archive/Release_2020_09_4.tar.gz"
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sha256 "9e734ca8f99d8be1ef2ac51efb67c393c62e88b98cfa550d6173ce3eaa87b559"
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license "BSD-3-Clause"
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head "https://github.com/rdkit/rdkit.git"
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bottle do
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sha256 arm64_big_sur: "049c8a2845019025f26effd08e0b2565054d67380d8d1eca17402a3b54e30486"
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sha256 big_sur: "92ac239f24a9dc64b46272f0c37cad922a8f87adaf5b6b63c24b660158b39ab2"
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sha256 catalina: "bc789aede5a44347bf9e83ff98f7097fa1c8713834a0b0d29f4ea5d0bfccf2b5"
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sha256 mojave: "23078b78af79a9b369746b759803691adeeb88a402f3d3dd7d635653fd07da2f"
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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 = Formula["python@3.9"].opt_frameworks/"Python.framework/Versions/#{py3ver}"
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py3include = "#{py3prefix}/include/python#{py3ver}"
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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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]
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system "cmake", ".", *args
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system "make"
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system "make", "install"
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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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(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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