Iván Pulido

Resolves #668

@jchodera Tagging you again on this one, when you have the chance. Thanks!

We should try to add this at least in a utility part of the code that we can optionally use if desired.

@mikemhenry We discussed this yesterday on the devs meeting and I think I finally understand what you are trying to say, I think you are correct in suggesting that we...

> @ijpulidos I think during our refactor, we should try and see if we can use `openff-toolkit` as the entry point for loading in small molecules, then call `to_rdkit` or...

Hello! What do you mean by `rest.py`? Can you be more specific as to what your issue is?

Related to https://github.com/openforcefield/protein-ligand-benchmark/pull/93#issuecomment-1622481590

@laurenwinkler Hi, thank you for your interest in using Espaloma. I can reproduce your results using both RDkit and Openeye as cheminformatics backends. As far as I can tell, Espaloma...

@laurenwinkler I think the zip file wasn't successfully uploaded, can you retry uploading it? Thanks!

@kntkb Great catch! Yes, I agree, this explains the issue. Maybe what we want is for the `EspalomaTemplateGenerator` to have a way to respect the constraints, but we need a...