FingerPrint Small Molecules filter

This protocol uses RDKit to filter a SetOfSmallMolecules by applying fingerprint filters to each of the small molecules stored. The user can choose whether to use Morgan or MACCS fingerprints and whether to use Tanimoto or Dice similarity coefficients.

Input

Note

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

FingerPrint Small Molecules filter form

The result of this protocol is a SetOfSmallMolecules containing only those small molecules that pass the filter.

Test

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

scipion3 tests pwchem.tests.tests_ligand_filtering.TestFingerprintFiltering