Re: [Cdk-qassurance] Re: [Cdk-devel] Structure diagram generator

[peter murray-r. <pm...@ca...>]

At 09:07 23/01/2006, Christoph Steinbeck wrote:
>>This looks very good.
>>A general observation. In difficult cases I=20
>>would prefer a diagram to be uninterpretable=20
>>(or only interpretable with difficulty) than to=20
>>be misinterpretable. Two common examples are=20
>>(a) when two atoms are superimposed and (b)=20
>>when a carbon has two ligands at 180 degrees.=20
>>In the first instance can the atoms be slightly=20
>>shifted even if the rings are messy? and in the=20
>>second a bent bond, or a "C" or dot at the atom position.
>
>Peter,
>
>about a year or two ago, I've built in the function to resolve overlap.
>Not sure if it was switched on in this case=20
>(guess it should be on by default.)
>Did you see any examples in the PDF (ZINC number?) where instance 1=
 happens?

I thought I saw several. Mainly strange oxygen coordinations

P.


>Cheers,
>
>Chris
>
>--
>Priv. Doz. Dr. Christoph Steinbeck (c.s...@un...)
>Head of the Research Group for Molecular Informatics
>Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
>Z=FClpicher Str. 47, 50674 Cologne
>Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786
>
>What is man but that lofty spirit - that sense of enterprise.
>... Kirk, "I, Mudd," stardate 4513.3..

Peter Murray-Rust
Unilever Centre for Molecular Sciences Informatics
University of Cambridge,
Lensfield Road,  Cambridge CB2 1EW, UK
+44-1223-763069=20