Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.9')
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.io.*;
import org.openscience.cdk.tools.manipulator.*;
import org.openscience.cdk.*;
import java.io.*;
reader = new PDBReader(
new FileReader("data/1CRN.pdb")
);
file = reader.read(new ChemFile());
crambin = ChemFileManipulator
.getAllAtomContainers(file)
.get(0)
assert crambin instanceof IBioPolymer
strand = crambin.getStrand("A")
println "Strand name: " + strand.strandName
println " type: " + strand.strandType
monomer = strand.getMonomer("ALAA9")
println "Monomer name: " + monomer.monomerName
println " type: " + monomer.monomerType
Output:
Strand name: A
type: null
Monomer name: ALAA9
type: ALA