Miquel Rojas Cherto miquelrojascherto
miquelrojascherto
/ gist:151372
Created
July 21, 2009 14:55
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| //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"); |
miquelrojascherto
/ gist:151371
Created
July 21, 2009 14:55
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| //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"); |
miquelrojascherto
/ gist:151207
Created
July 21, 2009 08:41
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| //Demonstrates basic manipulation to predict a EI-MS in Bioclipse | |
| //Requires medea data installed in default location | |
| mol = cdk.loadMolecule("/Sample Data/Molecules/30460-92-5-2d.mol"); | |
| mol = cdk.generate2dCoordinates(mol); | |
| ui.open(mol); | |
| cmlSpectrum = medea.predictMassSpectrum(mol) | |
| spectrum.saveSpectrum(cmlSpectrum,"Virtual/predictedSpectrum.cml","cml") | |
| ui.open("/Virtual/predictedSpectrum.cml"); |
miquelrojascherto
/ gist:151205
Created
July 21, 2009 08:37
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| //Demonstrates basic manipulation to predict a EI-MS in Bioclipse using | |
| //a sdf file containing a list of molecule. | |
| //Requires medea data installed in default location | |
| var mols = cdk.loadMolecules("/Sample Data/SDFfiles/CAS.5.sdf"); | |
| for (var i = 0; i < mols.size(); i++) { | |
| var mol = mols.get(i); | |
| mol = cdk.generate2dCoordinates(mol); | |
| ui.open(mol); | |
| cmlSpectrum = medea.predictMassSpectrum(mol) |