Daniel Smith

I think we can expand the topology sections to (optionally) have a place for bond orders and a SMILES string. This would be different than Wiberg bond-orders which would likely...

@davidlmobley and @jchodera do we just want an optional SMILES field as a string or would you possibly want the ability to add more chemical perception than just that.

Ok, good to know. I think we can add a SMILES section to the molecule class as an optional field no problem. If I think about a charge model (such...

Hmm, we may be on slightly different pages. I'm not entirely sure we could support something that would require the following "workflow": 1) Molecule specification 2) Bond-order computation 3) RDKit...

Right now we have it so that unknown fields are passed through. Perhaps a better way of thinking of the SMILES field is a "registered" pass through field. For 2)...

From @ghutchis it was thought we might have a "identifier" section to the molecules which expands on the amount of tags that we can associate with a given molecule. Other...

Agreed, all of these would be optional. Things like name and comment would be up to users/programs and mostly free for all fields as they are ill defined. For SMILES/SMARTS/InChi/Formula...

We can certainly recommend programs and algorithms to generate these quantities, but requiring them might be difficult. Can someone up write up a recommended way of computing these quantities to...

The other issue is I don't think there is a middle ground on units. Either we say unequivocally we are atomic units or we need to implement a full unit...

@langner Absolutely.