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egonw/Bioclipse2 Script: create a new structure.js

Created October 21, 2008 14:44
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Bioclipse2 Script: create a new structure.js
dimethylether = cdk.fromSMILES( "COC" );
cdk.addExplicitHydrogens( dimethylether );
cdk.generate3dCoordinates( dimethylether );
// save as CML
cdk.saveCML( dimethylether, "/Virtual/dimethylether.cml" );
ui.open( "/Virtual/dimethylether.cml" ); // this should open a JmolEditor
jmol.minimize();
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