I had a pretty busy week. Thank you for your answer, and forgive my delay.
Thank you for your answer; it actually help to partially tackle the
problem: there was a problem in the SMARTS I wrote (even if I cannot
"see" it)
Since it is possible to transform groups for tautomers, it should be
possibl
On 27/03/2012 00:53, Samuele Sommariva wrote:
The OpenBabel class OBChemTsfm that does the work here is rather old and
is known to have bugs, as you have found. Wrapping it as an op was
intended to make it easier to debug, but unfortunately this didn't
happen and OBChemTsfm is still not very us
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
Hi everybody.
I work with high temperature kinetic scheme, hence I have radicals going
around.
I am using one of the latest developer version (updated at the beginning of
the month) on win7 home 64 bit.
I need to assign a unique name to resonant radicals. In this example a
primary radical with a c
