Allene-like SMILES handling

User a18e201107

04-11-2010 20:02:07

Hello


Just a general question.  In poking around the forums and docs it seemed pretty clear that chemaxon does not support stereochemistry in allene-like structures in SMILES, specifically that jc_compare would not distinguish between compounds with different allene-like stereochemistry.  Is this something Chemaxon plans to support in the future?  If so any time frame on that support?


 


Thank you



Dennis 

ChemAxon 25dcd765a3

08-11-2010 18:48:44

Dear Dennis,


From Marvin 5.4 (coming out soon) we will recognise this type of stereo feature, but we will not able to import and export it to SMILES.


The SMILES import/export will most probably appear in Marvin 5.4.1 or 5.4.2.


Andras

User a18e201107

15-11-2010 15:33:05

Andras 


Thank you for the reply, we will look forward to the future release,


Dennis