API method to detect meso compounds?

User f05f6b8c05

25-10-2012 10:09:44

Hi,


Is there an API method to detect meso compounds?  All the API methods I typically use only examine single atoms, and do not consider the entire molecule.


Thank you for any guidance.


Andrew

ChemAxon fc046975bc

29-10-2012 10:41:41

Hi,


Unfortunately, we do not have such method currently.


Best Regards,
Peter

User f05f6b8c05

30-10-2012 07:40:02

Thank you for the reply.


Would a reasonable work-around be (for structure with any chiral centers)?:


1) Recover enantiomer by Stereochemistry.getEnantiomer()


2) Stringently match original structure with enantiomer .. if they are the same, then the molecule is meso

ChemAxon fc046975bc

30-10-2012 08:43:35

It seems to me, that it could work.


Best,
Peter