extendedcomp

Calculate extended comparison similarity values for each frame in COORDS set.

extendedcomp <input crd set>
            [name <output data set>]
            [metric <metric>]
            [out <file>] 
            <metric> = msd bub fai gle ja jt rt rr sm ss1 ss2

<input crd set> Input COORDS set.
[name <output data set>] Output data set name containing values.
[metric <metric>] Metric to use.
[out <file>] File to write values to.

DataSets generated:
<output set name> Set containing similarity values for each COORDS frame.

Calculate extended comparison similarity values for each frame in a COORDS set. The extended similarity metrics are those dened by Racz et al. (J. Comp.-Aid. Mol. Design, 2022, 36, 157-173). The metrics are as follows: