OpenBabel Prepare Small Molecules

This protocol prepares a SetOfSmallMolecules using OpenBabel. The user can choose several methods for the charge assignment and conformer generation.

Input

Note

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

OpenBabel Prepare Small Molecules form

The result of this protocol is a SetOfSmallMolecules prepared by OpenBabel. If the option for generating conformers was chosen, different conformations for each input molecule will be accessible.

OpenBabel Prepare Small Molecules output

Test

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

scipion3 tests pwchem.tests.tests_preparations.TestOBLigandPreparation