[Cdk-devel] [ cdk-Bugs-686451 ] getBondOrderSum() in AtomContainer

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Bugs item #686451, was opened at 2003-02-14 01:45
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Category: cdk-core module
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Christoph Steinbeck (steinbeck)
Summary: getBondOrderSum() in AtomContainer

Initial Comment:
The getBondOrderSum() method in AtomContainer class  
does not work correctly with aromatic compounds, 
because it operates with integer values instead of 
doubles. For aromatic atom bonds[i].getOrder() returns 
1.5, but this will be truncated to 1 when sum is 
calculated. Proposed work around is as follows:




public double getBondOrderSum(Atom atom)


{


	double count = 0;


	for (int i = 0; i < getBondCount(); i++)


	{


		if (bonds[i].contains(atom))


		{


			count += bonds[i].getOrder();


		}


	}


	return count;


}




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You can respond by visiting: 
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