2020-05-29 QC Submission Meeting notes

What should molecule names be?

• These will be limited to 100 characters and are all lowercased

• The 100 character limit will fail for molecules with 30-40 heavy atoms

• The lowercasing will mangle SMILES, because lower/upper case indicates aromaticity. We could reconstruct the aromaticity by doing explicit H SMILES, but this would hit the character limit and require some weird interpretation.

• For now, molecule name will be canonical isomeric smiles

We’re making a “polishing” script and will commit that into branch.

Should we include hessians?

• JW – Let’s not, for now, since this is a bit experimental

There are lots of options in Josh’s JSON user optimzation_procedure. Should we include all of them?

• Yes

Why are IDs being appended with characters? (like a, b, c)? See polishing scripts increment_mapping and such.

• We’d prefer for these increments to be integers (like, when the same molecule appears many times), but there’s a comment here that indicates that this is a SECOND layer of mapping, on top of integers. So we’re going to leave this as-is.

Notes for Josh

• BP – program, method, basis, driver keywords should move into QC spec.

  • TG – Should be able to support multiple specs in one submission.

• Where should metadata be injected? (it’s probably obvious, we just haven’t dealt with it)