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Permanent database or ephemeral? | Josh | |
Demonstration of QCSubmit for ANI2x calculations
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| 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?
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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 take 500 molecules and repeat the analysis done before We want a workflow to set up the archive sub in our molecules and run the analysis and then combine results at the end. also need torsion analysis
Don’t want to get into a situation of having to install everything at every pharma partner (Janssen’s?) DD we are working on the benchmark dash as well which should cover this kind of workflow and add the functions. DH : at the moment we only want optimizations torsiondrives will be useful later. DD: installing is an issue and so far with workers we have used docker images to help get workers up faster this could also work in this case if the full environment was in docker with an entry point that we can insert the molecues into. DH: we are working on a more deployable workflow which I am testing, I have been running torsiondrives locally and that works with the old scripts from Lim. DD: lets set up a regular meeting for this time so we can keep a tight feedback loop. GT: We want to work out exactly what we want but probably set up the archive and all dependencies then run optimizations would be a great start.
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