As I recall the accuracy measurement was something of an average over the whole molecule deviation which could then allow small portions (local) of the predicted shape to differ from the true shape a good bit more.
First, is that a correct recollection? If so, does anyone know of any work on exploring the importance of local deviations from the global averaged type metrics? I would think that would be very important in this type of modeling.
As I recall the accuracy measurement was something of an average over the whole molecule deviation which could then allow small portions (local) of the predicted shape to differ from the true shape a good bit more.
First, is that a correct recollection? If so, does anyone know of any work on exploring the importance of local deviations from the global averaged type metrics? I would think that would be very important in this type of modeling.