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 carbonyl group in alpha position should be
transformed into a vinoxy radical
>From what I have understood I can force the transformation of a tautomer
into another following these steps:
1 - Update the plugindefines.txt
#Add to plugindefines.txt
OpTransform
mesomers # ID. Commandline option
SmmMesomers.txt # DataFile
First blush: trying to replace resonant radicals
2 - Define the SMIRK reaction(s) in SmmMesomers.txt
#radical alpha-carbonyl >> vinoxy
TRANSFORM [CH2X3:1]-[C:2]=[OH0:3] >> [CH2X3:1]=[C:2]-[OH0:3]
3 - test with obabel -:myFile.txt -ismi -ocan --mesomers
myFile.txt contains
[CH2]C=O
[CH2]C(=O)C
CCC=O
The results I expected are the same as the one founded on
<http://www.daylight.com/daycgi_tutorials/react.cgi>
http://www.daylight.com/daycgi_tutorials/react.cgi
[CH2]C=O [O]C=C
[CH2]C(=O)C CC(=C)[O]
CCC=O (doesn't match)
The results I obtained are NO transformation at all. What am I missing???
Thank you for your help.
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