I am trying to compute Entalpy of formation (of alkanes at this time)
using group additivity.
For the sake of argument, let's use normal-propane (CCC)
I am currently running Open Babel 2.3.1 under win 7
>From what I have understood from the Open Babel documentation
(paragraph 6.11 calculate TPSA) i
Boyle [mailto:baoille...@gmail.com]
Inviato: giovedì 1 marzo 2012 05:43
A: Samuele Sommariva
Cc: openbabel-disc...@lists.sf.net
Oggetto: Re: [Open Babel] Unable to use plugindefines.txt (Group additivity)
Hi Samuele,
Yes - it's possible - I've just checked.
Step 1 - Get the existing pluginde
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
I know radicals are not fully supported (correct valence is available
only in the developer version), and I don't really know if I should
fill a bug report or add a request for future release.
My question: shouldn't the connectivity (in SMARTS X) be, by
definition, lower than or equal to the valen
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
