Parity information

See also for scientific details

Working example to get the parity and chirality of the atoms
/*
* Copyright (c) 1998-2014 ChemAxon Ltd. All Rights Reserved.
*/
 
import java.io.IOException;
 
import chemaxon.struc.Molecule;
import chemaxon.formats.MolImporter;
import chemaxon.struc.StereoConstants;
 
public class ParityExample {
 
/**
* Example to get the parity and chirality of the atoms.
* @param args command line arguments
* @throws java.io.IOException
*
* @version 5.1 04/24/2008
* @since Marvin 5.1
* @author Andras Volford
*/
 
public static void main(String[] args) throws IOException {
if (args.length < 1) {
System.err.println("Usage: java ParityExample filename");
System.exit(0);
}
 
// create importer for the file argument
String s = (String) args[0];
MolImporter molimp = new MolImporter(s);
 
// store the imported molecules in m
Molecule m = new Molecule();
 
// counter for molecules
int n = 0;
 
while (molimp.read(m)) { // read molecules from the file
++n; // increment counter
System.out.println("mol " + n);
 
// print parity information followed by the chirality
for (int i = 0; i < m.getAtomCount(); i++) {
int c = m.getChirality(i);
System.out.println(
i + " Parity " + m.getParity(i) +
" Chirality " +
((c == StereoConstants.CHIRALITY_R) ? "R" :
(c == StereoConstants.CHIRALITY_S) ? "S" :
("" + c)) + " " + c);
}
}
}
}