The groups detached from the scaffold match are written out as R-groups to their own molecule fields. Takes each graphic object in the MOE system. Creates dummy atoms for each vertex. If you move these dummy atoms and click the "Rebuild" button, a new graphic object is created with '_edit' appended to the title. Given a database filename, dbfile, function loops through the database and performs a bond rotation conformation search on each entry. For each molecule in a database, plot the distance between the centre of mass for the ligand to the oxygen atom of the water molecules.
Friday, March 3, 2023
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