[Open Babel] problem with aromaticity

Hi all: When I use the following file named ("2175908.xyz") 32 C -0.291523 0.3160533892 0.391375 C -0.0001205266 1.6897724142 -0.354856 C -1.1476732403 2.5783557540 -0.2608024912 C -0.7134957259 3.8662394928

Re: [Open Babel] problem with aromaticity

NoelOn 6 April 2012 22:30, Tom Allison <thomas.alli...@nist.gov> wrote: Hi all: When I use the following file named ("2175908.xyz") 32 C         -0.291523       0.3160533892       0.391375 C         -0.0001205266       1.6897724142      -0.354856 C         -1.147673240

Re: [Open Babel] problem with aromaticity

I am happy to send you the entire test set if you are interested. Just reply to me off list. Tom -- Dr. Thomas C. Allison, NIST thomas.alli...@nist.gov 301-975-2216 On Apr 17, 2012, at 10:11 AM, Geoffrey Hutchison wrote: >> Let me start with a little more background on the problem. I am usin

Re: [Open Babel] problem with aromaticity

One more interesting (and related) case: pleiadene Carbons 3 and 8 are labelled as radical centers. Clearly this is a consequence of the xyz format as you point out below. Tom - 30 C 0.0308731391 1.4691736561 0.0066435902 C 0.0509994911 -0.0014052265