2021-05-06 Wagner Shirts Check in

Things to resolve

• Is OMSF in a position to receive funding from the grant?

  • MS – Could target a university initially, then transfer to OMSF

• JW – Planning engineering effort – How much and when

  • Basically, implementing atoms defined by n_protons, n_neutrons, n_electrons – Unsure of exactly how much work this would be, depends on underlying support already in RDKit.

  • Basically, infrastructure personnel-time is booked until January, so I don't want to be in a position where we need to deliver something to them in September 2021 but we can’t start until 2022.

• Discrete deliverables

  • Isotope support in OpenFF Toolkit: One time effort, 3 months: Estimate 1-2 weeks to add initial isotope support, but 2.5 months to make it fit well back into the main package. So they’d be working on a fork/branch for a while until we have engineer time to bring it back in.

  • Support for unusual functional forms – One time effort: 1 engineer month We can help them implement this as a parameterhandler plugin.

  • Help with best practices+advice: Ongoing effort, 1 engineer-month per year

  • Help with distribution infrastructure: Ongoing effort, 1 engineer-month per year