Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.config.*;
import org.openscience.cdk.silent.*;
import org.openscience.cdk.*;
factory = AtomTypeFactory.getInstance(
"org/openscience/cdk/dict/data/cdk-atom-types.owl",
SilentChemObjectBuilder.getInstance()
);
IAtomType type = factory.getAtomType("C.sp3");
println "element : $type.symbol"
println "formal change : $type.formalCharge"
println "hybridization : $type.hybridization"
println "neighbors : $type.formalNeighbourCount"
println "lone pairs : " +
type.getProperty(CDKConstants.LONE_PAIR_COUNT)
println "pi bonds : " +
type.getProperty(CDKConstants.PI_BOND_COUNT)
Output:
element : C
formal change : 0
hybridization : SP3
neighbors : 4
lone pairs : 0
pi bonds : 0