Hi,
When I make MDL V3000 formated outputfiles I get some strange stereochemistry
values. For example, running:
babel -isdf oldfile.sdf -osdf -x3 newfile.sdf
may give rows like this in the bond section of the CTAB:
V30 17 1 10 24 CFG=6
However, according to the latest documentation on MOL files (Accelrys CT File
formats, Dec 2011) the CFG flag can take the following values:
0 = none (default)
1 = odd parity
2 = even parity
3 = either parity
I check the code (mdlformat.cpp) and it states that it uses some extension of
the available stereochemistry. Where do these values come from? Any idea on
which flags I should use in order to produce a non-extended/standard V3000 mol
file?
Best Regards,
Christer
//
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