Created
April 30, 2009 17:10
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@Test | |
public void testBug2784343() throws InvalidSmilesException { | |
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); | |
String smiles = "C1(C)=C(C)CC(C)C2CC21"; | |
IMolecule mol1 = sp.parseSmiles(smiles); | |
SmilesGenerator smilesGenerator = new SmilesGenerator(); | |
smilesGenerator.setUseAromaticityFlag(true); | |
String gensmiles1 = smilesGenerator.createSMILES(mol1); | |
smiles = "CC1(C)C2C(C)=CCC1C2(C)C"; | |
IMolecule mol2 = sp.parseSmiles(smiles); | |
String gensmiles2 = smilesGenerator.createSMILES(mol2); | |
Assert.assertFalse(gensmiles1.equals(gensmiles2)); | |
} |
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