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FromSMILES.groovy

Source code

The source code may use or refer to content in a local workspace. This Bioclipse workspace used can be found on GitHub.

Bioclipse 2.6

mol = cdk.fromSMILES("COC")
println mol

Bacting

To run this code, you first need to install Bacting (Groovy) or pyBacting (Python). 

@Grab(group='io.github.egonw.bacting', module='managers-cdk', version='0.1.2')

workspaceRoot = "../ws"
cdk = new net.bioclipse.managers.CDKManager(workspaceRoot);

mol = cdk.fromSMILES("COC")
println mol

Output

CDKMolecule:C2H6O