Pavan Behara

Closing this since it is not a toolkit issue.

Reason for deleting comment: I might be going in a tangential direction, will toss the idea with @j-wags first.

I think @mattwthompson is working on it in #259.

@ijpulidos [here is the new documentation](https://molssi.github.io/QCFractal/user_guide/index.html), there are a ton of changes and new ways to access data, might be better to join the QCA call on Tuesdays for feedback...

[Database of 4 Million Medicinal Chemistry-Relevant Ring Systems](https://pubs.acs.org/doi/10.1021/acs.jcim.3c01812). The abstract says "99.2% of these rings are novel and not included in molecules in the ChEMBL or PubChem databases.", so I...

Yeah, I agree with @peastman that we have to recompute from scratch. Although, MBIS charges are available on almost all SPICE sets (except the DES370K supplement). Even the psi4 stdout...

Thank you for pointing that out. @jchodera brought it up with @bennybp and we will try to update as soon as we can.

@leifjacobson Yeah, you're right. This set doesn't include MBIS charges, https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2022-06-08-QMDataset-ion-pairs#metadata.

There was a high rate of failure in MBIS volume convergence and we decided to exclude it for this set.

Hi @LeifSeute, thank you very much for your interest in this dataset, you're right about the completion rate, we weren't able to move this dataset forward at that time (I...