How to add a column in a docking hitlist containing the chemical's center of mass.

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Andrew Orry

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Feb 3, 2021, 12:45:54 AM2/3/21
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Q.
How to add a column in a docking hitlist containing each chemical's center of mass.
A.

You can extract the center of mass of each chemical in a hitlist and place in a new column called "Location" by using these commands:

add column Name_of_Hitlist_Table  function="Icm::Mean( Xyz( mol ) )" name="Location"

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