Extract Small Molecules

This protocol extract the small molecules present in a AtomStruct object.

Input

Note

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

Extract Small Molecules form

The result of this protocol is a SetOfSmallMolecules, docked to the original protein structure, which can be cleaned.

Extract Small Molecules output

Test

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

scipion3 tests pwchem.tests.tests_docking.TestExtractLigand