rubabel 0.1.0
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- data/.document +5 -0
- data/.rspec +1 -0
- data/LICENSE +21 -0
- data/README.rdoc +52 -0
- data/Rakefile +43 -0
- data/VERSION +1 -0
- data/lib/rubabel.rb +116 -0
- data/lib/rubabel/atom.rb +143 -0
- data/lib/rubabel/bond.rb +47 -0
- data/lib/rubabel/fingerprint.rb +0 -0
- data/lib/rubabel/fragmentation.rb +23 -0
- data/lib/rubabel/molecule.rb +305 -0
- data/lib/rubabel/molecule_data.rb +0 -0
- data/lib/rubabel/pm.rb +38 -0
- data/lib/rubabel/smarts.rb +27 -0
- data/reference/OBConversion_methods.txt +47 -0
- data/reference/arity_method_list.txt +3553 -0
- data/reference/arity_method_list_CLASS.txt +337 -0
- data/reference/atom_methods.txt +145 -0
- data/reference/bond_methods.txt +79 -0
- data/reference/get_methods.rb +52 -0
- data/reference/mol_methods.txt +183 -0
- data/spec/rubabel/atom_spec.rb +49 -0
- data/spec/rubabel/bond_spec.rb +19 -0
- data/spec/rubabel/molecule_spec.rb +91 -0
- data/spec/rubabel_spec.rb +67 -0
- data/spec/spec_helper.rb +12 -0
- data/spec/testfiles/7-oxocholesterol-d7.mol +97 -0
- data/spec/testfiles/7-oxocholesterol-d7.sdf +155 -0
- data/spec/testfiles/Samples.sdf +2441 -0
- data/spec/testfiles/cholesterol.mol +74 -0
- data/spec/testfiles/cholesterol.sdf +132 -0
- data/spec/testfiles/two.sdf +287 -0
- metadata +130 -0
metadata
ADDED
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--- !ruby/object:Gem::Specification
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name: rubabel
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version: !ruby/object:Gem::Version
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version: 0.1.0
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prerelease:
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platform: ruby
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authors:
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- John T. Prince
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autorequire:
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bindir: bin
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cert_chain: []
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date: 2012-05-10 00:00:00.000000000 Z
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dependencies:
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- !ruby/object:Gem::Dependency
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name: rspec
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requirement: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: 2.8.0
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: 2.8.0
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- !ruby/object:Gem::Dependency
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name: rdoc
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requirement: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: '3.12'
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: '3.12'
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- !ruby/object:Gem::Dependency
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name: jeweler
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requirement: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: 1.8.3
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ~>
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- !ruby/object:Gem::Version
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version: 1.8.3
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description: ! 'Ruby interface to the openbabel ruby bindings (or the openbabel gem). The
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interface attempts to be a ruby-ish analogue of pybel.'
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email: jtprince@gmail.com
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executables: []
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extensions: []
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extra_rdoc_files:
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- LICENSE
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- README.rdoc
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files:
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- .document
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- .rspec
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- LICENSE
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- README.rdoc
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- Rakefile
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- VERSION
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- lib/rubabel.rb
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- lib/rubabel/atom.rb
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- lib/rubabel/bond.rb
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- lib/rubabel/fingerprint.rb
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- lib/rubabel/fragmentation.rb
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- lib/rubabel/molecule.rb
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- lib/rubabel/molecule_data.rb
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- lib/rubabel/pm.rb
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- lib/rubabel/smarts.rb
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- reference/OBConversion_methods.txt
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- reference/arity_method_list.txt
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- reference/arity_method_list_CLASS.txt
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- reference/atom_methods.txt
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- reference/bond_methods.txt
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- reference/get_methods.rb
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- reference/mol_methods.txt
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- spec/rubabel/atom_spec.rb
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- spec/rubabel/bond_spec.rb
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- spec/rubabel/molecule_spec.rb
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- spec/rubabel_spec.rb
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- spec/spec_helper.rb
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- spec/testfiles/7-oxocholesterol-d7.mol
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- spec/testfiles/7-oxocholesterol-d7.sdf
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- spec/testfiles/Samples.sdf
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- spec/testfiles/cholesterol.mol
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- spec/testfiles/cholesterol.sdf
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- spec/testfiles/two.sdf
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homepage: http://github.com/princelab/rubabel
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licenses:
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- MIT
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post_install_message:
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rdoc_options: []
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require_paths:
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- lib
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required_ruby_version: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ! '>='
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- !ruby/object:Gem::Version
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version: '0'
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required_rubygems_version: !ruby/object:Gem::Requirement
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none: false
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requirements:
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- - ! '>='
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- !ruby/object:Gem::Version
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version: '0'
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requirements: []
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rubyforge_project:
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rubygems_version: 1.8.18
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signing_key:
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specification_version: 3
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summary: Ruby interface to the OpenBabel ruby bindings similar to pybel
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test_files: []
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