public static double calculateAverageBondLength ( IReaction reaction ) { IAtomContainerSet reactants = reaction . getReactants ( ) ; double reactantAverage = 0.0 ; if ( reactants != null ) { reactantAverage = calculateAverageBondLength ( reactants ) / reactants . getAtomContainerCount ( ) ; } IAtomContainerSet products = reaction . getProducts ( ) ; double productAverage = 0.0 ; if ( products != null ) { productAverage = calculateAverageBondLength ( products ) / products . getAtomContainerCount ( ) ; } if ( productAverage == 0.0 && reactantAverage == 0.0 ) { return 1.0 ; } else { return ( productAverage + reactantAverage ) / 2.0 ; } }
Calculate the average bond length for the bonds in a reaction .