Am I confused, or is this just wrong? These two SMILES should be the
identical molecule:
c1n1
c1[n]1
The first uses valence rules to deduce that there is no H on the nitrogen.
The second specifically says the same thing. Both should thus be the
identical molecule. However...
$ e
Dear Noel,
I am still searching what is wrong with that kind of molecules.
I wrote the problematic molecule in "bug.sdf" and the smiles generated by
pybel (the same by babel -i bug.sdf -o bug2.smi) in "bug.smi
The smiles is ok in depiction by Daylight:
http://www.daylight.com/daycgi/depict?5b43
This isn't exactly answering your question, but have you considered
creating the R Swig wrapper. This may just simply work out of the box
(or indeed not!) with little effort.
- Noel
On 20 March 2013 16:13, Kevin Horan wrote:
> I would like to make use of open babel from within the R languag
I would like to make use of open babel from within the R language.
Initially I just need to do some format conversions, but may expand the
usage to other parts of OpenBabel as well. I am familiar with embedding
C/C++ code in R, but I'm having some trouble with the plugin mechanism
of OpenB
