Lester Hedges

Using `openff-toolkit-base` as you suggest works as long as `${AMBERHOME}/bin` is in the path. I'll switch to using this package so that we can remove the `ambertools` dependency. If `antechamber`...

It would be good to support SMILES input with OpenFF. We could achieve this by allowing a SMILES string as the `molecule` argument for all OpenFF parameterisation functions. If a...

It would also be good to support searching for multiple `antechamber` executables until we find one that is >= 20.0. This would allow a user to install AmberTools20 from conda-forge...

It might get messy if we need a molecule and a SMILES string, e.g. for the coordinates and the topology, although I guess we could ignore the SMILES string argument...

We now support parameterisation using both SMILES strings and BioSimSpace Molecule objects (i.e. created by reading a file). This works for all of the supported parameterisation engines, with the caveat...

Thanks, the OpenFF functions are created dynamically at run-time depending on what force fields are available from the users install. In turn, the documentation is also auto generated. It looks...

Hello there, Thanks for the question. Yes, we have supported OpenFF for around a year now. However, we currently only support the unconstrained versions of the force fields. When you...

Thanks for the info. After making BioSimSpace output _verbose_ error messages I see the following: ```python # Do this at the start of your script if you want more error...

OpenFF does has an option `allow_undefined_stereo=True` when reading molecules, but this also doesn't work in this case. (It fails at a later stage though.) I experimented with this option when...

Hi again, I just realised that our RDKit to OpenFF conversion always goes via PDB format, so we will lose the Mol2 stereochemistry regardless. (Your error above is the same...