Greg Landrum
Greg Landrum
Interesting suggestion. What are you thinking here Samo?
> Hi @greglandrum, would this look good to you? Thanks! I think that it would be better to get the master builds working, right? If we limit this to one...
@ricrogz, @ptosco, @bp-kelley : any thoughts on the approach and the API?
> I took a Quick Look at the writeCallback usage: > > > > MultiThreadedMolSupplier.cpp > > ``` > > auto mol = processMoleculeRecord(std::get(r), std::get(r)); > > if (mol &&...
@bp-kelley > > What happens with exceptions thrown in the writeCallback? This seems to be fairly catastrophic as some cleanup will never be done. Since the callbacks were not part...
@bp-kelley this is ready to be looked at again
> I reserve the right to make a threaded result supplier API :) Noted!
A test for this is present, commented out, in the changes associated with #8342
What you are getting from `DetermineBonds()` in these cases are just resonance structures of the molecule you are looking for. While I agree that these are not the nicest resonance...
@jasondbiggs , we'll need @ptosco to confirm, but I believe what's going on in the case of your molecule is a bug in the `ResonanceMolSupplier`. I would expect the resonance...