Re: [Cdk-devel] ModelBuilder3D test - failures

[Egon W. <ego...@gm...>]

Hi Daniel,

On Mon, Mar 26, 2012 at 2:24 PM, Szisz Daniel <or...@ca...> wrote:
> I'm writing this letter to discuss and get some advice on the
> 3D structure generator in CDK.

Thanx, that is very much appreciated!

<snip>

> WARNING: Maybe RingTemplateError!
> KEYError: Unknown distance key in pSet: O=;Csp2 take default bond length:
> 1.5
> KEYError: Unknown distance key in pSet: Csp;Nsp2 take default bond length:
> 1.5
> WARNING: Maybe RingTemplateError!

I can second that on Nightly:

http://pele.farmbio.uu.se/nightly-1.4.x/test/result-builder3d.html

That shows the same error messages. For a while already. It seems that
rings are still laid, but the templates do not seem used. Is that what
you observe too?

So, the outcome seems to be that there is considerable bit rot... But,
your work can be the start of a fix. I am really happy to see all
those unit tests! That we, it is possible to pin down where it goes
wrong...

Do you feel like converting those unit tests into tests for the master
branch? If you check that above page, it shows that your unit tests
actually tests quite some functionality not tested yet...

How do you like to proceed?

Egon

-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
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