OpenBabel 2.2.3

Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It's an open, collaborative project allowing anyone to search,
convert, analyze, or store data from molecular modeling, chemistry, solid-state
materials, biochemistry, or related areas.

http://openbabel.org/

Signed-off-by: Adam Vandenberg <flangy@gmail.com>

1 files changed, 94 insertions, 0 deletions

diff --git a/Library/Formula/open-babel.rb b/Library/Formula/open-babel.rb
new file mode 100644
index 000000000..bb7e55d4d
--- /dev/null
+++ b/Library/Formula/open-babel.rb
@@ -0,0 +1,94 @@
+require 'formula'
+
+class OasaPythonModule < Requirement
+  def message; <<-EOS.undent
+    The oasa Python module is required for some operations.
+    It can be downloaded from:
+      http://bkchem.zirael.org/oasa_en.html
+    EOS
+  end
+  def satisfied?
+    args = %W{/usr/bin/env python -c import\ oasa}
+    quiet_system *args
+  end
+end
+
+class OpenBabel < Formula
+  homepage 'http://openbabel.org/'
+  url 'http://sourceforge.net/projects/openbabel/files/openbabel/2.2.3/openbabel-2.2.3.tar.gz'
+  md5 '7ea8845c54d6d3a9be378c78088af804'
+
+  head 'https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk'
+
+  depends_on OasaPythonModule.new
+
+  def options
+    [
+      ["--perl", "Perl bindings"],
+      ["--python", "Python bindings"],
+      ["--ruby", "Ruby bindings"]
+    ]
+  end
+
+  def install
+    args = ["--disable-dependency-tracking",
+            "--prefix=#{prefix}"]
+    args << '--enable-maintainer-mode' if ARGV.build_head?
+
+    system "./configure", *args
+    system "make"
+    system "make install"
+
+    ENV['OPENBABEL_INSTALL'] = prefix
+
+    # Install the python bindings
+    if ARGV.include? '--python'
+      cd 'scripts/python' do
+        system "python", "setup.py", "build"
+        system "python", "setup.py", "install", "--prefix=#{prefix}"
+      end
+    end
+
+    # Install the perl bindings.
+    if ARGV.include? '--perl'
+      cd 'scripts/perl' do
+        # because it's not yet been linked, the perl script won't find the newly
+        # compiled library unless we pass it in as LD_LIBRARY_PATH.
+        ENV['LD_LIBRARY_PATH'] = "lib"
+        system 'perl', 'Makefile.PL'
+        # With the additional argument "PREFIX=#{prefix}" it puts things in #{prefix} (where perl can't find them).
+        # Without, it puts them in /Library/Perl/...
+        inreplace "Makefile" do |s|
+          # Fix the broken Makefile (-bundle not allowed with -dynamiclib).
+          # I think this is a SWIG error, but I'm not sure.
+          s.gsub! '-bundle ', ''
+          # Don't waste time building PPC version.
+          s.gsub! '-arch ppc ', ''
+          # Don't build i386 version when libopenbabel can't link to it.
+          s.gsub! '-arch i386 ', ''
+        end
+        system "make"
+        system "make test"
+        system "make install"
+      end
+    end
+
+    # Install the ruby bindings.
+    if ARGV.include? '--ruby'
+      cd 'scripts/ruby' do
+        system "ruby", "extconf.rb",
+               "--with-openbabel-include=#{include}",
+               "--with-openbabel-lib=#{lib}"
+               
+        # Don't build i386 version when libopenbabel can't link to it.
+        inreplace "Makefile", '-arch i386 ', ''
+
+        # With the following line it puts things in #{prefix} (where ruby can't find them).
+        # Without, it puts them in /Library/Ruby/...
+        #ENV['DESTDIR']=prefix
+        system "make"
+        system "make install"
+      end
+    end
+  end
+end