Schrödinger Ligand Preparation

This protocol prepares a SetOfSmallMolecules to make it ready for Schrodinger tools using the Ligprep Schrodinger program. It includes different options for ionization, building conformers and energy optimization.

Input

Note

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

Schrödinger Ligand Preparation form

The result of this protocol is another SetOfSmallMolecules object this time containing the maestro files ready for other Schrodinger tools.

Test

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

scipion3 tests pwchemSchrodinger.tests.main_wf.TestSchroLigPrep