Package org.openscience.cdk.charges
Class AtomTypeCharges
java.lang.Object
org.openscience.cdk.charges.AtomTypeCharges
- All Implemented Interfaces:
IChargeCalculator
,IElectronicPropertyCalculator
Assigns charges to atom types.
- Author:
- chhoppe
- Source code:
- main
- Belongs to CDK module:
- charges
- Created on:
- 2004-11-03
-
Method Summary
Modifier and TypeMethodDescriptionvoid
calculateCharges
(IAtomContainer container) setCharges
(IAtomContainer atomContainer) Sets initial charges for atom types.
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Method Details
-
setCharges
Sets initial charges for atom types. +1 for cationic atom types -1 for anionic atom types carboxylic oxygen -0.5 phosphorylic oxygen -0.66 sulfanilic oxygen -0.5 or to formal charge (which must be determined elsewhere or set manually) polycations are not handled by this approach- Parameters:
atomContainer
- AtomContainer- Returns:
- AtomContainer with set charges
- Throws:
Exception
- Description of the Exception
-
calculateCharges
- Specified by:
calculateCharges
in interfaceIElectronicPropertyCalculator
- Throws:
CDKException
-