How to calculate RMSD for a table of 3D chemicals?

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Andrew Orry

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May 6, 2020, 8:40:00 PM5/6/20
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Q. How to calculate RMSD for a table of 3D chemicals?

A.

If you have a table 't' and loaded 3D ligand a_lig.


# add column of RMSD uses Srmsd "static" root-mean-square deviation function (without superposition).

add column t Srmsd( t.mol a_lig. ) name="rmsd"

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