Hi Igor,
On Tue, Jul 9, 2013 at 1:23 AM, Igor Filippov <[email protected]>wrote:
> I noticed that RDKit generated MDL MOL file without the chirality flag set
> on the top of the mol
> block (there are stereo atoms with wedge and hash bonds present in the
> molecule):
>
> RDKit 2D
>
> 796808 0 0 0 0 0 0 0 0999 V2000
>
> Is there any way to tell MolToMolBlock() to set the chirality flag?
>
>
There currently is no way to do this. I will add support for it (via a
molecule property) for the next release.
-greg
------------------------------------------------------------------------------
See everything from the browser to the database with AppDynamics
Get end-to-end visibility with application monitoring from AppDynamics
Isolate bottlenecks and diagnose root cause in seconds.
Start your free trial of AppDynamics Pro today!
http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
