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?
Thank you,
Igor
------------------------------------------------------------------------------
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
