qca-dataset-submission

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Increasing my bus factor by adding basic NRP usage document and templates. Big thanks to @dotsdl who provided the starting material for this.

j-wags

Some molecules in industry benchmark set have invalid CMILES

1

cc https://github.com/openforcefield/qca-dataset-submission/pull/207 cc https://github.com/openforcefield/openff-qcsubmit/pull/228 cc https://github.com/openforcefield/openff-toolkit/issues/1696 The pattern `[NH+:1]` shouldn't be valid in CMILES, since it doesn't identify which map value the attached hydrogen gets. However, a few entries with...

j-wags

It would be great if we could add the optimisation trajectory protocol option to the CI report. In this example it would make it clear that we are saving the...

jthorton

How to extract the molecules in sdf format?

1

Hello, For example, from: https://github.com/openforcefield/qca-dataset-submission/blob/master/submissions/2021-07-28-OpenFF-Industry-Benchmark-Season-1-MM-v1.1/dataset.json.bz2 Is there a script to extract the 3D conformers? Thanks, F.

UnixJunkie

dotsdl

Now that [openff-qcsubmit 0.50.0](https://github.com/openforcefield/openff-qcsubmit/releases/tag/0.50.0) is out, giving compatibility with [QCFractal 0.51](https://github.com/MolSSI/QCFractal/releases/tag/v0.51), we want to update the Github Actions automation on this repo found in: - [ ] #330 - [...

dotsdl

dotsdl

dotsdl

Switch Docker image push to use GHCR, deprecate DockerHub

1

Since GHCR is now a fairly mature option for Docker image hosting (we've been using this for [alchemiscale](https://github.com/openforcefield/alchemiscale), we should try switching over to this from DockerHub. This will simplify...

dotsdl

OptimizationRecord.status 'ERROR' in 75% of the records in "OpenFF PEPCONF OptimizationDataset v1.0"

2

Hello, 5755 of the 7560 recorded trajectories in "OpenFF PEPCONF OptimizationDataset v1.0" currently have an error (at least when I am trying to load them): 

LeifSeute