Schrödinger Format Conversion

This protocol uses Schrodinger scripts to convert an AtomStruct or a SetOfSmallMolecules to the desired format.

Note

This protocol should not be necessary for Scipion Chem workflows since all conversions are handled internally, but it might be used to generate some files that will be used externally.

Input

Note

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

Schrödinger Format Conversion form

The result of this protocol is either an AtomStruct or a SetOfSmallMolecules, containing converted files in the desired format.

The user can access those files in the protocols folder (using “Browse” / folder icon).

Test

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

scipion3 tests pwchemSchrodinger.tests.test_utils.TestSchroConvert