ZINC filter

This protocol filters a SetOfSmallMolecules by the presence/absence of each of the molecules in the specified ZINC subset(s). To do so, the molecules must have a ZINC ID, either in the MolName or in a ZINC_ID attribute (easy to get using the Identify ligands protocol). You can find the different defined ZINC subsets in https://zinc15.docking.org/substances/subsets/.

Input

Note

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

ZINC filter form

The result of this protocol is a SetOfSmallMolecules where those molecules in the input that did not match the subgroup filters have been removed.

Test

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

scipion3 tests pwchem.tests.tests_databases.TestZINCFilter