[Joelib-help] Simple ChemTransformation Question

[Daniel C. M. <Dan...@uc...>]

Hello, I'm currently an OpenBabel user, but am interested in
"converting"

I'm mostly interested in SMILES/SMARTS transformations capabilities.

In particular, Can I represent the following transformation:

CC=O => CC(O)=O

I tried this (in OpenBabel)

[C:1]=[O:2]>>[C:1](O)=[O:2]

But it didn't work.

I'd actually hoped it could be as simple as C=O>>C(O)=O, but this was
not to be, so I'm looking around for other options.

Can JOElib do this sort of thing?

Of course, t is quite likely this is due to my lack of SMARTS knowledge
rather than the software ;)

-- 
Daniel Charles McShan <Dan...@uc...>
University of Colorado Health Science Center