protected static double deltavSulphur ( IAtom atom , IAtomContainer atomContainer ) { if ( ! atom . getSymbol ( ) . equals ( "S" ) ) return - 1 ; // check whether it's a S in S-S List < IAtom > connected = atomContainer . getConnectedAtomsList ( atom ) ; for ( IAtom connectedAtom : connected ) { if ( connectedAtom . getSymbol ( ) . equals ( "S" ) && atomContainer . getBond ( atom , connectedAtom ) . getOrder ( ) == IBond . Order . SINGLE ) return .89 ; } int count = 0 ; for ( IAtom connectedAtom : connected ) { if ( connectedAtom . getSymbol ( ) . equals ( "O" ) && atomContainer . getBond ( atom , connectedAtom ) . getOrder ( ) == IBond . Order . DOUBLE ) count ++ ; } if ( count == 1 ) return 1.33 ; // check whether it's a S in -SO- else if ( count == 2 ) return 2.67 ; // check whether it's a S in -SO2- return - 1 ; }
Evaluates the empirical delt V for some S environments .