The MDL v2000 stereo was upgraded in the stereo rewrite of the last few
years; unfortunately, nothing has been done for v3000, so any stereo in
there is probably fictional. Are people out there starting to use v3000?
- Noel
On 18 February 2013 14:25, Christer Enkvist <christer.enkv...@karobio.se>wrote:
> 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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