Hi all,
I found another example ( O=C1C=CNC(=O)N1 ) that is not aromatic
according to CDK, but according to daylight
(http://www.daylight.com/daycgi/depict?4f3d4331433d434e43283d4f294e31)
and OpenBabel. Is this a bug?
Best regards,
Martin
CDK-code:
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = sp.parseSmiles("O=C1C=CNC(=O)N1");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
CDKHueckelAromaticityDetector.detectAromaticity(mol);
for (int i = 0; i < mol.getAtomCount(); i++)
System.out.println(mol.getAtom(i).getSymbol() + " is arom? "
+ mol.getAtom(i).getFlag(CDKConstants.ISAROMATIC));
returns
O is arom? false
C is arom? false
C is arom? false
C is arom? false
N is arom? false
C is arom? false
O is arom? false
N is arom? false
--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
[email protected]
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