XL: Thinking more about the just getting ANI results for single molecules.
JH: Recommend using the Snowflake instance for getting calculations back in a way that’s more like a script.
Want to be able to have a single callable for torsiondrive evaluation.
A single torsion
Demonstration of QCSubmit for ANI2x calculations
Josh
JH: Use QCSubmit factories to generate Dataset objects with reasonable parameters populated. Validation proceeds on generated datasets before submission to the target QCArchive instance
Can add molecules to the dataset via molecule objects, .smi files, etc.
XL: Looks straightforward to run, but what do the dependencies look like?
Aims in industry
Gary
GT : want to do evaluation of the forcefield on internal molecules
can’t have OEToolkit expenses
want to be able to rerun scripts for coverage
interested in permanent instance for large molecule sweeps
Add Comment