MolAtom

The chemaxon.struc.MolAtom class is used to represent chemical atoms. To create a MolAtom object, one of these constructor methods can be used:

• MolAtom(int Z, double x, double y, double z);

• MolAtom(int Z, double x, double y);

• MolAtom(int Z);

Here int Zis the atomic number; double x, double y, double z, are the coordinates of the atom. If the coordinates are not given, they are automatically set to zero. The atomic number can be specified using the constants in the static class, chemaxon.struc.PeriodicSystem.

Code examples

Creating an Oxygen MolAtom object

MolAtom o = new MolAtom(PeriodicSystem.O);

If the constructed MolAtom object is supposed to be a part of MoleculeGraph (or its subclasses), then it should be added to it using the add(MolAtom)method: Adding an atom to a molecule

 molecule.add(o);

Complete working code examples

Building simple CO molecule using MolAtom objects

/* 
 * Copyright (c) 1998-2014 ChemAxon Ltd. All Rights Reserved. 
 */ 
import java.io.IOException;

import chemaxon.formats.MolExporter;
import chemaxon.struc.*; 
/** 
 * Example class for structure manipulation. Creates CO 
 * 
 * @author Andras Volford, Miklos Vargyas 
 *  
 */ 
public class BuildMoleculeCO { 
    public static void main(String[] args) throws IOException{ 

        // create an empty Molecule 
        Molecule m = new Molecule(); 

        // create the Carbon atom 
        MolAtom a1 = new MolAtom(6); 
        // and add it to the molecule  
        m.add(a1); 

        // create the Oxygen atom 
        MolAtom a2 = new MolAtom(8); 
        // and add it to the molecule 
        m.add(a2);     

        System.out.println(MolExporter.exportToFormat(m,"smiles")); 
        // this prints C.O as no bond has been defined yet  

        // create a bond between atoms, bond order  
        MolBond b = new MolBond(a1, a2, 2);         
        m.add(b);     

        System.out.println(MolExporter.exportToFormat(m,"smiles")); 
        // this prints C=O  
    } 
}

Accessing atoms and bonds of the molecule

/* 
 * Copyright (c) 1998-2014 ChemAxon Ltd. All Rights Reserved. 
 */ 
import java.io.IOException; 
import chemaxon.formats.MolFormatException; 
import chemaxon.formats.MolImporter; 
import chemaxon.struc.Molecule; 
import chemaxon.struc.MolAtom; 
import chemaxon.struc.MolBond; 
/** 
 * Example class to demonstrate how to access atoms and bonds  
 * of the molecule.  
 * 
 * @author Andras Volford, Miklos Vargyas 
 *  
 */  
public class MoleculeAtoms { 
    public static void main(String[] args) { 
        String filename = args[0]; 

        try { 
            // create a molecule importer for the given file 
            MolImporter mi = new MolImporter(filename);          

            // read the first molecule from the file 
            Molecule m = mi.read();              

            while (m != null) {                 
                printAtoms(m);                 
                printBonds(m);                  

                // read the next molecule from the input file 
                m = mi.read();             
               } 
               mi.close();         
         } 
        catch (MolFormatException e) {             
           System.err.println("Molecule format not recognised.");         
         } 
        catch (IOException e) {             
            System.err.println("I/O error:" + e);
         } 
    } 

    private static void printAtoms( Molecule m ) {     
           m.calcHybridization();
           System.out.println("Atoms in the molecule\natomic number charge  hybridisation");
           for (int i = 0; i < m.getAtomCount(); i++) { 
              MolAtom a = m.getAtom(i);             
              System.out.println( i + "th atom: " + a.getAtno() + "     "  
                                  + a.getCharge() + "   " 
                                  + a.getHybridizationState()); 
        } 
    } 

    private static void printBonds( Molecule m ) { 
        System.out.println("Bonds in the molecule\nbond order   coodinate"); 
        for (int i = 0; i < m.getBondCount(); i++) {  
          MolBond b = m.getBond(i);             
          System.out.println( b.getType() + "       " + b.isCoordinate() + " " 
                + m.indexOf( b.getAtom1()) + "-" + m.indexOf( b.getAtom2())); 
        }       
    } 

} 

The following table summarizes which properties of the MolAtom object have setor get methods.

property	set	get	note
Index			assigned automatically
Bonds
Atomic number, type
Atomic mass
Radical
Charge
Coordinates
Atomic map
Alias string
Valence			calculated
Implicit hydrogen count			calculated
Hybridization			calculated separately

General atomic properties of atoms that are not related to the molecular context (e.g. mass, isotope count etc.) are available in the class PeriodicSystem. Working example of retaining atomic properties of C using class PeriodicSystem

 /*
 *  Copyright (c) 1998-2014 ChemAxon Ltd. All Rights Reserved.
 *  This software is the confidential and proprietary information of
 *  ChemAxon. You shall not disclose such Confidential Information
 *  and shall use it only in accordance with the terms of the agreements
 *  you entered into with ChemAxon.
 *  
 */
package chemaxon.examples.strucrep;

import chemaxon.struc.PeriodicSystem;
import static chemaxon.struc.PeriodicSystem.*;

/**
 * Example methods of the PeriodicSystem class.
 * 
 * @author Janos Kendi
 * 
 */
public class PeriodicSystemExample {

    public static void main(String[] args) {

    System.out.println("Atomic number of C: "
        + PeriodicSystem.findAtomicNumber("C"));

    System.out.println("Mass of C: " + PeriodicSystem.getMass(C));

    System.out.println("Column of C: " + PeriodicSystem.getColumn(C));

    System.out.println("Number of C isotopes: "
        + PeriodicSystem.getIsotopeCount(C));
    }
}