Created
May 12, 2009 17:21
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| mol = cdk.fromSMILES("C=C1C(=O)CC2CC1C2(C)(C)"); | |
| mol = cdk.generate2dCoordinates(mol); | |
| ui.open(mol); | |
| jcp.setShowExplicitHydrogens(false) | |
| msSpectrum = medea.predictMassSpectrum(mol); | |
| spectrum.saveSpectrum(msSpectrum, "/Virtual/foo.cml", "cml"); | |
| ui.open("/Virtual/foo.cml"); |
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