Does the SMARTS string match the molecules in the first place? i.e.
what is the output of obabel -ismi myFile.txt -s [CH2X3]-[C]=[OH0]
-osmi
Chris can comment more, but I think it is likely that you are pushing
the bondaries of what's possible via the reaction transformation code
(we don't quite c
Can you provide a short script that reproduces the problem? For
example, with SMILES strings.
- Noel
On 26 March 2012 11:28, mwojcikowski wrote:
> I've done some extra testing, when I wanted to write the simplest script to
> recreate that problem. It seams it was my fault, and Setup does work
>
