OEFormat::SDF
format files using the OEWriteMDLFile
function.
The OEOFlavor::SDF::PMask
set of bits controls the processing
of the MDL stereo parity bit field of each atom. The default
behaviour, with just the OEOFlavor::SDF::MDLParity
flag set,
is to call the function OEMDLPerceiveParity
if the function
OEMDLHasParity
returns false. This determines the
parity bit from OEChem's perceived stereochemistry if the MDL parity
bits haven't already been set. Alternatively, the
OEOFlavor::SDF::NoParity
flag, instructs the high level writer
to clear the MDL stereo parity field of every atom to zero. Finally,
OEOFlavor::SDF::CurrentParity
(or neither MDLParity
nor
NoParity
) instructs the high-level writer to leave the MDL
parity bits alone.