add -build-with-python option

1 files changed, 29 insertions, 0 deletions

diff --git a/Formula/autodock-vina.rb b/Formula/autodock-vina.rb
index 078b16c..4725e94 100644
--- a/Formula/autodock-vina.rb
+++ b/Formula/autodock-vina.rb
@@ -5,9 +5,23 @@ class AutodockVina < Formula
   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
@@ -34,6 +48,21 @@ class AutodockVina < Formula
         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