Caitlin Bannan

@jchodera and @davidlmobley I think I missed this discussion, or at least the finer details in the whirlwind that was mid to late August. My instincts on a "meta learning...

I think we have an issue on it for openforcefield too. I feel more comfortable using this one for testing the set up since there isn't active development happening.

The fastest test I can foresee doing is making two simple scripts that store lists for many steps where the list is either SMIRKS strings or chemical environments. Then see...

I forgot to add my notes here. Below I have data for a list where I sometimes added a new object. The first column is with storing smirks strings the...

I have the jupyter notebook I used in my person documents on google drive, but I can put it somewhere public or in the utilities here if we want.

@davidlmobley should I just put that notebook in utilities here?

I have this as a todo on my list right now, because I think we would like to have nice figures of these for the paper. I'll likely add whatever...

I'm working on this currently, I'm not sure how easy it will be to automate this process, but I have an ipython notebook generally showing how to do this in...

I have some examples from this that I should put in utilities so other people can use it. I'll add cleaning up this notebook to my to do list and...

That is nice too, I used ete2 (linked above) to make the color coded circular plot David had in his ACS talk