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

[Rajarshi G. <raj...@gm...>]

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