openbabel-ruby 3.1.1.0

checksums.yaml

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data/Rakefile

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

data/ext/openbabel/extconf.rb

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+require 'fileutils'
+require 'rbconfig'
+require 'mkmf'
+
+main_dir = File.expand_path(File.join(File.dirname(__FILE__),"..",".."))
+
+# install OpenBabel
+
+openbabel_dir = File.join main_dir, "openbabel_src"
+src_dir = openbabel_dir
+build_dir = File.join src_dir, "build"
+install_dir = File.join main_dir, "openbabel"
+install_lib_dir = File.join install_dir, "lib"
+ruby_src_dir = File.join src_dir, "scripts", "ruby"
+
+begin
+  nr_processors = `getconf _NPROCESSORS_ONLN`.to_i # should be POSIX compatible
+rescue
+  nr_processors = 1
+end
+
+OPENBABEL_COMMIT = '889c350'
+
+FileUtils.mkdir_p openbabel_dir
+Dir.chdir main_dir do
+  FileUtils.rm_rf src_dir
+  puts "Downloading OpenBabel sources"
+  system "git clone https://github.com/openbabel/openbabel.git #{src_dir}"
+  Dir.chdir(src_dir) do
+    system "git checkout #{OPENBABEL_COMMIT}"
+  end
+end
+
+FileUtils.mkdir_p build_dir
+FileUtils.mkdir_p install_dir
+Dir.chdir build_dir do
+  puts "Configuring OpenBabel"
+  cmake = "cmake #{src_dir} -DCMAKE_INSTALL_PREFIX=#{install_dir} -DBUILD_GUI=OFF -DENABLE_TESTS=OFF -DRUN_SWIG=ON -DRUBY_BINDINGS=ON"
+  # set rpath for local installations
+  # http://www.cmake.org/Wiki/CMake_RPATH_handling
+  # http://vtk.1045678.n5.nabble.com/How-to-force-cmake-not-to-remove-install-rpath-td5721193.html
+  cmake += " -DCMAKE_INSTALL_RPATH:STRING=\"#{install_lib_dir}\"" 
+  system cmake
+end
+
+# local installation in gem directory
+Dir.chdir build_dir do
+  puts "Compiling OpenBabel sources."
+  system "make -j#{nr_processors}"
+  system "make install"
+  ENV["PKG_CONFIG_PATH"] = File.dirname(File.expand_path(Dir["#{install_dir}/**/openbabel*pc"].first))
+end
+
+FileUtils.remove_dir(openbabel_dir)
+
+# create a fake Makefile
+File.open(File.join(File.dirname(__FILE__),"Makefile"),"w+") do |makefile|
+  makefile.puts "all:\n\ttrue\n\ninstall:\n\ttrue\n"
+end
+
+$makefile_created = true

data/lib/openbabel/version.rb

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+module OpenBabel
+  VERSION = '3.1.1'
+  GEMVERSION = VERSION + '.0'
+end

data/lib/openbabel.rb

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+require_relative '../openbabel/lib/openbabel'
+require 'openbabel/version'
+# http://sourceforge.net/mailarchive/message.php?msg_id=31065700
+OpenBabel::OBConversion.new # required to load plugins

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-ruby
+version: !ruby/object:Gem::Version
+  version: 3.1.1.0
+platform: ruby
+authors:
+- An Nguyen
+bindir: bin
+cert_chain: []
+date: 2025-12-12 00:00:00.000000000 Z
+dependencies: []
+description: OpenBabel as a GEM
+email:
+- caman.nguyenthanh@gmail.com
+executables: []
+extensions:
+- ext/openbabel/extconf.rb
+extra_rdoc_files: []
+files:
+- Rakefile
+- ext/openbabel/extconf.rb
+- lib/openbabel.rb
+- lib/openbabel/version.rb
+- test/test_openbabel.rb
+homepage: https://github.com/CamAnNguyen/openbabel-gem
+licenses:
+- GPL-3.0
+metadata: {}
+rdoc_options: []
+require_paths:
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+required_rubygems_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+requirements: []
+rubygems_version: 4.0.1
+specification_version: 4
+summary: OpenBabel!
+test_files:
+- test/test_openbabel.rb