Re: [Cdk-devel] NumericalSurface returns different results after rigid alignment

[John M. <joh...@gm...>]

Have you got the molecule/usage? My money is on either order of operations
/ Tesselate.java.

John

On 20 February 2017 at 02:54, Rajarshi Guha <raj...@gm...> wrote:

> Hi, a user pointed out a bug in the CPSA descriptor that is generating
> different results for the same molecule after a rigid alignment.
>
> It turns out that the bug arises due to NumericalSurface giving different
> total surface area values for the molecule before alignment and after
> alignment.
>
> I confirmed that the relative positions of the atoms are identical in the
> two versions of the molecule (pairwise distance matrix is the same to four
> decimal places).
>
> Does anybody have any immediate ideas about why a rigid alignment would
> lead to a difference in the computed surface area?
>
> --
> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
>
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