openbabel 2.3.1.1

data/README.md

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+# openbabel gem
+
+GEM for [OpenBabel](http://openbabel.sf.net), a chemical library by Noel O'Boyle and others.
+
+openbabel gem has been tested with ruby 1.9. It only compiles on POSIX systems and requires the following to be installed already:
+
+  * openbabel library
+  * cmake
+  * curl
+  * tar, sed, make (those should be present anyway)
+
+## Install
+gem install openbabel
+
+It downloads the sources, compiles the ruby bindings and installs them. Check out [http://cs.maunz.de](http://cs.maunz.de) for more information.

data/Rakefile

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+require 'rake/testtask'
+
+Rake::TestTask.new do |t|
+  t.libs << 'test'
+end
+
+desc "Run tests"
+task :default => :test

data/ext/openbabel/Makefile

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+.PHONY: openbabel.so
+openbabel.so:
+	chmod 755 openbabel.so
+
+.PHONY: install
+install:
+	mkdir -p ../../lib/openbabel
+	mv openbabel.so ../../lib/openbabel

data/ext/openbabel/extconf.rb

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+require 'fileutils'
+require 'tmpdir'
+
+ob_num_ver="2.3.1"
+ob_ver="openbabel-"+ob_num_ver
+
+main_dir = Dir.mktmpdir
+ob_main_dir=main_dir+"/"+ob_ver
+ob_bindings_dir=ob_main_dir+"/scripts/ruby"
+
+begin
+  Dir.chdir main_dir do
+    FileUtils.rm_rf ob_main_dir
+    `curl -L -d use_mirror=netcologne "http://downloads.sourceforge.net/project/openbabel/openbabel/#{ob_num_ver}/openbabel-#{ob_num_ver}.tar.gz" | tar xz`
+  end
+  Dir.chdir ob_main_dir do
+    `cmake #{ob_main_dir}`
+  end
+  Dir.chdir ob_bindings_dir do
+    `sed -i 's/Init_OpenBabel/Init_openbabel/g' *cpp`
+    require './extconf.rb'
+    `make`
+  end
+  FileUtils.cp(ob_bindings_dir+"/openbabel.so", "./")
+ensure
+  FileUtils.remove_entry_secure main_dir
+end

data/lib/openbabel.rb

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+require 'openbabel/openbabel'

data/test/test_openbabel.rb

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+require 'test/unit'
+require 'openbabel'
+include OpenBabel
+
+class OBTest < Test::Unit::TestCase
+  def test_obmol
+    # Code from http://goo.gl/9H1LZ
+
+    smi2mol = OBConversion.new
+    smi2mol.set_in_format("smi")
+
+    mol = OBMol.new
+    smi2mol.read_string(mol, 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C') # cholesterol, no chirality
+    mol.add_hydrogens
+
+    assert_equal(mol.num_atoms, 74)
+    assert_in_delta(mol.get_mol_wt, 386.65, 0.1)
+    assert_equal(mol.get_formula, "C27H46O")
+
+  end
+end

metadata

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+--- !ruby/object:Gem::Specification 
+name: openbabel
+version: !ruby/object:Gem::Version 
+  prerelease: false
+  segments: 
+  - 2
+  - 3
+  - 1
+  - 1
+  version: 2.3.1.1
+platform: ruby
+authors: 
+- Andreas Maunz
+autorequire: 
+bindir: bin
+cert_chain: []
+
+date: 2012-04-03 00:00:00 +02:00
+default_executable: 
+dependencies: []
+
+description: OpenBabel as a GEM
+email: andreas@maunz.de
+executables: []
+
+extensions: 
+- ext/openbabel/extconf.rb
+extra_rdoc_files: []
+
+files: 
+- Rakefile
+- README.md
+- lib/openbabel.rb
+- ext/openbabel/Makefile
+- test/test_openbabel.rb
+- ext/openbabel/extconf.rb
+has_rdoc: true
+homepage: http://cs.maunz.de
+licenses: []
+
+post_install_message: 
+rdoc_options: []
+
+require_paths: 
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement 
+  none: false
+  requirements: 
+  - - ">="
+    - !ruby/object:Gem::Version 
+      segments: 
+      - 0
+      version: "0"
+required_rubygems_version: !ruby/object:Gem::Requirement 
+  none: false
+  requirements: 
+  - - ">="
+    - !ruby/object:Gem::Version 
+      segments: 
+      - 0
+      version: "0"
+requirements: []
+
+rubyforge_project: 
+rubygems_version: 1.3.7
+signing_key: 
+specification_version: 3
+summary: OpenBabel!
+test_files: 
+- test/test_openbabel.rb