Hi all,
What I hope is a quick question. I have a smiles string of a compound with
an exo-double bond that does not specify E or Z. I want to take these
geometry unspecified smiles strings and force one conformation and return a
smiles string. So I have the following SMARTS transformation:
[C:1]=[C:2][C:3](=[O:4])>>[C:1]=[C:2]\[C:3](=[O:4])
Which from all I can tell is valid and recognized by RDKit. I get an error
when I try to run the reaction:
Exception in thread "main" org.RDKit.ChemicalReactionException
at org.RDKit.RDKFuncsJNI.ChemicalReaction_runReactants(Native Method)
at org.RDKit.ChemicalReaction.runReactants(ChemicalReaction.java:129)
Has anyone else seen this? Or, have I just entered a semi-valid SMARTS
transformation?
Thanks in advance!
Matthew
------------------------------------------------------------------------------
Comprehensive Server Monitoring with Site24x7.
Monitor 10 servers for $9/Month.
Get alerted through email, SMS, voice calls or mobile push notifications.
Take corrective actions from your mobile device.
http://pubads.g.doubleclick.net/gampad/clk?id=154624111&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
