Created
January 16, 2009 21:02
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| // debug CDK atom types starting from SMILES | |
| var smiles = "[nH0]1c([nH0]cc1[N+](=O)[O-])" | |
| var file = "/Virtual/smiles5.mol" | |
| var mol = cdk.fromSMILES(smiles) | |
| mol = cdk.generate2dCoordinates(mol) | |
| cdk.saveMDLMolfile(mol, file) | |
| cdx.perceiveCDKAtomTypes(mol) | |
| ui.open(file) // should open JChemPaint |
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The SMILES is actually invalid, according to CDK 2.2 :)