Prepare Receptor

This protocol provides a simple AtomStruct preparation with BioPython where the user can choose different cleaning options like removing waters, heteroatoms, keep only specific chains… Its functionality is included in several other protocols that manage AtomStruct objects.

Input

Note

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

Prepare Receptor form

The result of this protocol is an AtomStruct cleaned with the form specifications.

Prepare Receptor output

Test

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

scipion3 tests pwchem.tests.tests_preparations.TestPrepareReceptor