Hi Michal,
On Thu, Dec 5, 2013 at 11:52 AM, Michal Krompiec
<michal.kromp...@gmail.com>wrote:
> Hello,
> Is it possible to suppress kekulization by SDWriter? I get the
> following error on a call to SDWriter.write:
> ValueError: Sanitization error: Can't kekulize mol
> But some molecules can't be kekulized using RDKit's algorithm, even
> though they are otherwise 'correct'.
>
hmm, I'd love to see examples of those if you can share them.
> I browsed the sources and it seems that SDWriter calls MolToMolBlock
> with the default parameter kekulize=True. Can this parameter be
> exposed in SDWriter?
>
Yep, I'll get it in for the next release.
-greg
------------------------------------------------------------------------------
Sponsored by Intel(R) XDK
Develop, test and display web and hybrid apps with a single code base.
Download it for free now!
http://pubads.g.doubleclick.net/gampad/clk?id=111408631&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
