[Cdk-devel] Symmetry Perception Package

[Matt S. <mes...@gm...>]

The symmetry perception routine is done and will be committed once I
get the build problem figured out. Here is some sample output:

C:\Documents and Settings\MES\Desktop\structures\symmetry
pdbs\S4\tetraphenyl-methane.pdb
Point Group: S4
E - (NaN, NaN, NaN)
S4 - (0.00449859161478609, 0.02330168793802263, -0.9997183573450686)
C2 - (0.004906107832780361, 0.023216255594106564, -0.9997184281497078)

The procedure I developed finds the full set of symmetry operations
and point group for a given IAtomContainer with 3d coordinates. It
contains what I consider to be some improvements over existing
methods. A publication describing the method will be forthcoming.

2 questions:

It does not yet handle screw and glide symmetries. Is this something
that people would like to see?

Should I alter the code to round off the coordinates?

-Matt Sprague