Dear Xiaofeng, On Mon, Mar 23, 2009 at 10:26 AM, Xiaofeng Liu <[email protected]> wrote: > > Sorry to interrupt, please correct me if I was wrong. I believe I can > calculate the shape similarity "in situ" between a set of docking poses from > differernt molecules using this module since they are "pre-aligned" in some > way, right?
Correct. That's exactly the kind of task that the current code is useful for. Note, if you are comparing molecules with differing sizes, you may want to use the ShapeProtrudeDist() function instead of the ShapeTanimotoDist() function. The protrusion distance gives more intuitive results when comparing a large molecule to a small one. -greg
