/**
* Sets the bond energy.
*
* @param mol the mol
* @param bondEnergy the bond energy
*
* @return the i atom container
*/
private IAtomContainer setBondEnergy(IAtomContainer origMol, IAtomContainer mol, Double bondEnergy)
{
var props = mol.getProperties();
var bondEnergyOrig = (String)origMol.getProperty("BondEnergy");
if (bondEnergyOrig != null)
{
var sumEnergy = Convert.ToDouble(bondEnergyOrig, CultureInfo.InvariantCulture) + bondEnergy;
props.put("BondEnergy", sumEnergy.ToString(CultureInfo.InvariantCulture));
}
else
{
props.put("BondEnergy", bondEnergy.ToString(CultureInfo.InvariantCulture));
}
mol.setProperties(props);
return mol;
}
