cdkbook

ChemObjectProperties.groovy

Source code:

@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')

 import org.openscience.cdk.*;

butane = new AtomContainer();
butane.setProperty(
  "InChI", "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3"
)
print "InChI: " + butane.getProperty("InChI")

Output:

InChI: InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3

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