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miquelrojascherto/gist:151372

Created July 21, 2009 14:55
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gistfile1.js
//Demonstrates how to convert a CDKReactionScheme to ISpectrum
reactionScheme = reaction.loadReactionScheme("Sample Data/Reactions/reactionList.1.cml");
cmlSpectrum = medea.convertToSpectrum(reactionScheme)
spectrum.saveSpectrum(cmlSpectrum,"Virtual/spectrum.cml","cml")
ui.open("/Virtual/spectrum.cml");
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