RMSD docking

This protocol allows the user to calculate the RMSD between a SetOfSmallMolecules to a reference molecule docked to the same receptor. The reference molecule can come either from a AtomStruct or a SetOfSmallMolecules.

Input

Note

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

RMSD docking form 1

RMSD docking form 2

The result of this protocol is a SetOfSmallMolecules with the calculated RMSD to the reference molecule.

Test

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

scipion3 tests pwchem.tests.tests_docking.TestRMSDDocking