Score docking positions

This protocol allows the user to rescore a SetOfSmallMolecules docked to a receptor using several ODDT scoring functions. The user may even use several of these functions together and average them, checking first if they correlate.

Input

Note

All parameters include a help button that gives further information for each of them.

Score docking positions form

The result of this protocol is a SetOfSmallMolecules with the calculated ODDT score.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests pwchem.tests.tests_docking.TestScoreDocking