I can't speak for the charge but the stereo-parity column is read and written. This is non-portable and the value is not adjusted for atom rearrangements. That is - if you read in a mol file and mess about the atom order (add explicit hydrogens) then write it the value will not adjust for this and may not be correct. We have part of a stereo API which can store this information but it needs more work to be compatible with mol files and handle this correctly. Unfortunately I don't see that being fixed any time soon. Some programs rely on information on these columns and it is nice to have SDF in the same format as oechem and Marvin. That is true but officially you're not meant too (see attached image) :-). Archaic formats, yay!  On 20 Sep 2013, at 20:53, lochana menikarachchi <[email protected]> wrote:
|
------------------------------------------------------------------------------ LIMITED TIME SALE - Full Year of Microsoft Training For Just $49.99! 1,500+ hours of tutorials including VisualStudio 2012, Windows 8, SharePoint 2013, SQL 2012, MVC 4, more. BEST VALUE: New Multi-Library Power Pack includes Mobile, Cloud, Java, and UX Design. Lowest price ever! Ends 9/20/13. http://pubads.g.doubleclick.net/gampad/clk?id=58041151&iu=/4140/ostg.clktrk
_______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
