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johnmay/gist:bf4cb839109ebda0d366

Created September 29, 2014 10:51
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gistfile1.java
IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
SmilesParser smipar = new SmilesParser(bldr);
SmilesGenerator smigen = SmilesGenerator.generic();
System.out.println(smigen.create(mykekule(smipar.parseSmiles("c1cc2c(cc1)cccc2"))));
System.out.println(smigen.create(mykekule(smipar.parseSmiles("C1=CC2=C(C=C1)C=CC=C2"))));
System.out.println(smigen.create(mykekule(smipar.parseSmiles("C=1C=C2C(=CC=1)C=CC=C2"))));
System.out.println(smigen.create(mykekule(smipar.parseSmiles("C1=CC=2C(C=C1)=CC=CC=2"))));
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