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require 'openbabel'
class Convertor
def initialize
@conversion = OpenBabel::OBConversion.new
@conversion.set_in_and_out_formats 'smi', 'can'
end
def convert smiles
mol = OpenBabel::OBMol.new
@conversion.read_string mol, smiles
@conversion.write_string mol
end
end
c=Convertor.new
aminopterin_smiles = "C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N" # from PubChem CID 2154
puts "The canonical SMILES for aminopterin is:\n#{c.convert(aminopterin_smiles)}"
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