org.openscience.cdk.aromaticity

Class AromaticityCalculator

java.lang.Object

org.openscience.cdk.aromaticity.AromaticityCalculator

Deprecated.

use Aromaticity

@Deprecated
public class AromaticityCalculator
extends Object

Author:

Oliver Horlacher <oliver.horlacher@therastrat.com>

Source code:

master

Belongs to CDK module:

standard

Keywords:

aromaticity detector

Created on:

2002-03-14

Constructor Summary

Constructors

Constructor and Description
AromaticityCalculator() Deprecated.

Method Summary

Methods

Modifier and Type	Method and 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 Detail

AromaticityCalculator

public AromaticityCalculator()

Deprecated.

Method Detail

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.