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gilleain/gist:47967

Created January 16, 2009 15:36
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SMILES to JCP in one line
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gistfile1.js
//create a molecule from a smiles, generate 2D coords, and load it into jcp in one line
ui.open(cdk.generate2dCoordinates(cdk.fromSMILES("C1=C(=O)CC=C(N)C1")), "net.bioclipse.cdk.ui.editors.jchempaint")
// replace the molecule with a new one (cubane)
jcp.setModel(cdk.generate2dCoordinates(cdk.fromSMILES("C12C3C4C1C5C4C3C25")))
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