2020-06-29 Charge Provenance Meeting notes

SDF file with charges → Molecule instance without charges + LibraryCharges instance: will this require back-mapping some really specific SMIRKS?

• Is this a problem?

• No, LibraryCharge handler can store mapped SMILES

Matt

System demo, partially parametrizing

• Config option for validating when assigning expression (in addition to only doing it on construction) may be expressions_mutable or some option that looks like that

• SB: Would you ever need to go from system to toolkit FF?

Updating definition of Molecule (in toolkit)

Jeff

Library charges are a 1 → many mapping

Jeff

Virtual sites don’t play well with slots