Caitlin Bannan

However, if we're intentionally fixing something then you expect the energy and conformations to be different. I agree that some kind of energy check would be appropriate, it is just...

OK, so that would be more of a human intervention testing, which will be great for validation as discussed in #63. Here I was more just imagining making a Travis...

OK, that makes a bit more sense. It sounds like a good plan.

Thanks @davidlmobley for tagging me. I'm slowly catching up on messages from last week. I added some C~S bond parameters from GAFF2, but I just double checked and those were...

I think its worth having chemistry documented that we would like to include in the refitting so this issue is worth including. However, I think as soon as we start...

I assume its auto-generated from github, at some point I can try to take a look at how they get generated, but its not going to be a high priority.

# Bonds ### From DrugBank Database *5 molecules with the generic bond assigned* * Cl-O * Cl=O * O=O * C#O * Halogen-Halogen ### From Zinc Molecule Set *One molecule...

# Angles ### From DrugBank Database *4 molecules with the generic angle assigned* * C-Cl=O (`CA~CL~Ou`) * O=Cl=O (`Ou~CL~Ou`) * O-Cl=O (`O2~CL~Ou`) * F-S-F (`F~Su~F`) * C-N=O (`CT~N3~Ou`) * O-N=O...

# Torsions ### From DrugBank Molecule Set *9 molecules with the generic torsion assigned* * [C,H]-N-[nitrate N]~[nitrate O] (`[H,C]~N~N2~O2`) * c:c-Cl=O (`[CA,CB]~CA~CL~Ou`) * [H,C]-N-S=C (`CT~N3~S~CM`) * [C,H]-C-S=O (`[CT,H1]~CT~S~O`) * more...

Molecule set: * [openforcefield/data/molecules/DrugBank_atyped.oeb](https://github.com/open-forcefield-group/openforcefield/blob/master/openforcefield/data/molecules/DrugBank_atyped.oeb) 6647 molecules * 15/6647 molecules get generic parameters * Removed 192 molecules with metals * Removed molecules with boron (56), silicon (4), arsenic (12), selenium(14), tellurium...