/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2002-2007 The Chemistry Development Kit (CDK) project
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.templates.saturatedhydrocarbons;
import org.openscience.cdk.Atom;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.interfaces.IBond;
/**
* This class contains methods for generating simple organic alkanes.
*
* @cdk.keyword templates
* @cdk.githash
*/
public class IsoAlkanes {
public static Molecule getIsobutane() {
Molecule mol = new Molecule();
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addBond(0, 1, IBond.Order.SINGLE);
mol.addBond(0, 2, IBond.Order.SINGLE);
mol.addBond(0, 3, IBond.Order.SINGLE);
return mol;
}
public static Molecule getIsopentane() {
Molecule mol = new Molecule();
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addBond(0, 1, IBond.Order.SINGLE);
mol.addBond(0, 2, IBond.Order.SINGLE);
mol.addBond(0, 3, IBond.Order.SINGLE);
mol.addBond(3, 4, IBond.Order.SINGLE);
return mol;
}
public static Molecule getIsohexane() {
Molecule mol = new Molecule();
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addAtom(new Atom("C"));
mol.addBond(0, 1, IBond.Order.SINGLE);
mol.addBond(0, 2, IBond.Order.SINGLE);
mol.addBond(0, 3, IBond.Order.SINGLE);
mol.addBond(3, 4, IBond.Order.SINGLE);
mol.addBond(4, 5, IBond.Order.SINGLE);
return mol;
}
}