@TestClass(value="org.openscience.cdk.charges.AtomTypeChargesTest") public class AtomTypeCharges extends Object implements IChargeCalculator
Modifier and Type | Method and Description |
---|---|
void |
calculateCharges(IAtomContainer container) |
IAtomContainer |
setCharges(IAtomContainer atomContainer)
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
|
@TestMethod(value="testCharges_pOC,testCharges_pOP,testCharges_pOS,testCharges_p_p,testCharges_p_n") public IAtomContainer setCharges(IAtomContainer atomContainer) throws Exception
atomContainer
- AtomContainerException
- Description of the Exception@TestMethod(value="testCharges_pOC,testCharges_pOP,testCharges_pOS,testCharges_p_p,testCharges_p_n") public void calculateCharges(IAtomContainer container) throws CDKException
calculateCharges
in interface IElectronicPropertyCalculator
CDKException