List of input smiles as input for RelativeFEPSetup
#1156
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Description
This changes the
RelativeFEPSetupto accept a list of smiles as input.It does it by trying to read the input parameter as smiles using the
openff.toolkit.Moleculeobject and if it fails with a specific exception it assumes it is then a list of path to sdf/mol2 files.Motivation and context
Resolves #1155
How has this been tested?
Test is failing with the following error
I think there is some information getting mixed up or lost when we do the trip from
openff.toolkit.MoleculetoOEMolusing the.to_openeye()method from openff.Change log