Revisit topologies_for function

Working on #200 got me somewhat confused about if/how we want to use this function: https://github.com/openforcefield/tyff/pull/200/changes#diff-b6730f41f03e9bf60660e1809ac80ac9b285847d0ddb5ad9c5fc06ebca438785R121-R130

Which itself was one of the details in the original code block of #148

Let's move

tyff/examples/mvp/run.py

Lines 22 to 35 in 6f3e337

    
           def topologies_for( 
        
               smiles_set: set[str], 
        
               smirnoff_force_field: ForceField, 
        
           ) -> tuple[dict[str, tyff.TensorTopology], tyff.TensorForceField]: 
        
               # this function is maybe meant to be surely there is a more straightforward way to do this? 
        
               interchanges = [ 
        
                   smirnoff_force_field.create_interchange(Molecule.from_mapped_smiles(smiles).to_topology()) 
        
                   for smiles in smiles_set 
        
               ] 
        
               tensor_ff, topologies = tyff.converters.convert_interchange(interchanges) 
        
               return {smiles: topology for smiles, topology in zip(smiles_set, topologies)}, tensor_ff

into the source code

I added this to tyff.converters in #190

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Revisit `topologies_for` function #202

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	def topologies_for(
	smiles_set: set[str],
	smirnoff_force_field: ForceField,
	) -> tuple[dict[str, tyff.TensorTopology], tyff.TensorForceField]:
	# this function is maybe meant to be surely there is a more straightforward way to do this?
	interchanges = [
	smirnoff_force_field.create_interchange(Molecule.from_mapped_smiles(smiles).to_topology())
	for smiles in smiles_set
	]

	tensor_ff, topologies = tyff.converters.convert_interchange(interchanges)

	return {smiles: topology for smiles, topology in zip(smiles_set, topologies)}, tensor_ff

Revisit topologies_for function #202

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mattwthompson commented on Oct 19, 2026

mattwthompson commented on Oct 20, 2026

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Revisit `topologies_for` function #202