Lily Wang

Using this function from [StackOverflow](https://stackoverflow.com/questions/13530762/how-to-know-bytes-size-of-python-object-like-arrays-and-dictionaries-the-simp) (code below), a dataframe of a mixed data set is about twice the size of the actual data set (the data set in question is...

I thought the disparity would be smaller with a one-property-type data set, but the dataframe number is suspiciously close to the one for all of ThermoML. There are only 2912...

Hi @drmeister, glad to see you've been able to progress by adding a new parameter! We don't use the VF2 algorithm -- instead, we use the graph-matching backends of RDKit...

Hi @CompRhys! Just to build off Matt's answer, as demonstrated in those links, we have had some interest in these parameters before (especially boron and silicon). > We'd be interested...

Hmm. Firstly, sorry for the lack of response to this -- I'm watching the repository but not getting notifications :/ Secondly, I think this might be because the Psi4 calculation...

Thank you for raising this (and all the other issues) and I'm very sorry for not seeing it earlier. I'll look into making this exit properly.

Thanks for raising this issue @zd9999cs and for looking into it further! Unfortunately I've been at the MDAnalysis UGM the past few days but I'll get to this as soon...

The "correctness" is how well it corresponds to how OpenEye assigns things. There's a benchmark in `scripts/validation`, although it's too expensive to run in CI. The new parameters here do...

I'm just going to merge this as I'd like to do a another FF release PR!

Hmm, not sure multiple templates are supported.