Package org.openscience.cdk.aromaticity
Class AromaticityCalculator
java.lang.Object
org.openscience.cdk.aromaticity.AromaticityCalculator
Deprecated.
- Author:
- Oliver Horlacher <oliver.horlacher@therastrat.com>
- Source code:
- main
- Belongs to CDK module:
- standard
- Keywords:
- aromaticity detector
- Created on:
- 2002-03-14
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic boolean
isAromatic
(IRing ring, IAtomContainer atomContainer) Deprecated.Tests thering
in themolecule
for aromaticity.
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Constructor Details
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AromaticityCalculator
public AromaticityCalculator()Deprecated.
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Method Details
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isAromatic
Deprecated.Tests thering
in themolecule
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 testatomContainer
- the AtomContainer the ring is in- Returns:
- true if the ring is aromatic false otherwise.
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Aromaticity