public void saturate ( IAtomContainer atomContainer ) throws CDKException { logger . info ( "Saturating atomContainer by adjusting lone pair electrons..." ) ; boolean allSaturated = allSaturated ( atomContainer ) ; if ( ! allSaturated ) { for ( int i = 0 ; i < atomContainer . getAtomCount ( ) ; i ++ ) { saturate ( atomContainer . getAtom ( i ) , atomContainer ) ; } } }
Saturates a molecule by setting appropriate number lone pair electrons .