public static IAtomContainerSet getAllReactants ( IReaction reaction ) { IAtomContainerSet moleculeSet = reaction . getBuilder ( ) . newInstance ( IAtomContainerSet . class ) ; IAtomContainerSet reactants = reaction . getReactants ( ) ; for ( int i = 0 ; i < reactants . getAtomContainerCount ( ) ; i ++ ) { moleculeSet . addAtomContainer ( reactants . getAtomContainer ( i ) ) ; } return moleculeSet ; }
get all reactants of a IReaction