Package org.openscience.cdk.aromaticity

Class AromaticityCalculator

java.lang.Object

org.openscience.cdk.aromaticity.AromaticityCalculator

@Deprecated
public class AromaticityCalculator
extends Object

Deprecated.

use Aromaticity

Author:

Oliver Horlacher <oliver.horlacher@therastrat.com>

Keywords:

aromaticity detector

Created on:

2002-03-14

Constructor Summary

Constructors

Constructor	Description
AromaticityCalculator()	Deprecated.

Method Summary

Modifier and Type	Method	Description
static boolean	isAromatic(IRing ring, IAtomContainer atomContainer)	Deprecated. Tests the ring in the molecule for aromaticity.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

AromaticityCalculator

public AromaticityCalculator()

Deprecated.

Method Details

isAromatic

public static boolean isAromatic(IRing ring,
 IAtomContainer atomContainer)

Deprecated.

Tests the ring in the molecule for aromaticity. Uses the Hückel rule (4n + 2) pie electrons. sp² hybridized C contibute 1 electron non sp² hybridized heteroatoms contribute 2 electrons (N and O should never be sp in or anything else in a ring and d electron elements get to complicated) sp² hybridized heteroatoms contribute 1 electron hybridization is worked out by counting the number of bonds with order 2. Therefore sp² hybridization is assumed if there is one bond of order 2. Otherwise sp³ hybridization is assumed.

Parameters:

ring - the ring to test

atomContainer - the AtomContainer the ring is in

Returns:

true if the ring is aromatic false otherwise.