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class AutodockVina < Formula
desc "Open-source program for doing molecular docking"
homepage "https://vina.scripps.edu"
url "https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.2.5.tar.gz"
sha256 "38aec306bff0e47522ca8f581095ace9303ae98f6a64031495a9ff1e4b2ff712"
license "Apache-2.0"
option "with-python-bindings", "Build with python bindings"
depends_on "swig" => :build
depends_on "boost"
depends_on "numpy" => :optional if build.with? "python-bindings"
depends_on "python" => :optional if build.with? "python-bindings"
depends_on "python-setuptools" => :optional if build.with? "python-bindings"
depends_on "python@3.11" => :optional if build.with? "python-bindings"
depends_on "python@3.12" => :optional if build.with? "python-bindings"
def pythons
deps.map(&:to_formula)
.select { |f| f.name.start_with?("python@") }
.sort_by(&:version)
end
def install
if OS.mac?
cd "build/mac/release" do
inreplace "Makefile" do |s|
s.gsub! "C_OPTIONS= -O3 -DNDEBUG -std=c++11 -fvisibility=hidden", "C_OPTIONS= -O3 -DNDEBUG \
-std=c++14 -fvisibility=hidden -DBOOST_TIMER_ENABLE_DEPRECATED"
s.gsub! "BASE=/usr/local", "BASE=#{HOMEBREW_PREFIX}"
end
system "make"
system "make"
bin.install "vina"
bin.install "vina_split"
end
else
cd "build/linux/release" do
inreplace "Makefile" do |s|
s.gsub! "C_OPTIONS= -O3 -DNDEBUG -std=c++11", "C_OPTIONS= -O3 -DNDEBUG \
-std=c++14 -DBOOST_TIMER_ENABLE_DEPRECATED"
s.gsub! "BASE=/usr/local", "BASE=#{HOMEBREW_PREFIX}"
end
system "make"
system "make"
bin.install "vina"
bin.install "vina_split"
end
end
if build.with? "python-bindings"
cd "build/python" do
inreplace "setup.py" do |s|
s.gsub! "self.boost_include_dir, self.boost_library_dir = locate_boost()", "self.boost_include_dir, \
self.boost_library_dir = \"#{HOMEBREW_PREFIX}/include\", \"#{HOMEBREW_PREFIX}/lib\""
s.gsub! "/usr/local/include", "#{HOMEBREW_PREFIX}/include"
end
pythons.each do |python|
python3 = python.opt_libexec/"bin/python"
ENV.append "CFLAGS", "-DBOOST_TIMER_ENABLE_DEPRECATED"
system python3, "-m", "pip", "install", *std_pip_args(build_isolation: true), "."
end
end
end
end
test do
system "#{HOMEBREW_PREFIX}/bin/vina", "--version"
system "#{HOMEBREW_PREFIX}/bin/vina_split", "--version"
end
end
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