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A workflow, the process to filter and prepare the molecules should be easy to configure and control given a large number of settings available. This should be controllable through the API, settings files and a CLI. Spec for how we imagine this to look can be found here
.Github link macro link https://github.com/openforcefield/openforcefield/issues/516#issuecomment-588987644 state enumeration stereoisomers/tautomers
fragmentation
cmiles identifiers on all submissions
WBO on all submissions
filtering based on simple molecule properties (element type size/weight)
Be easy to serialise to file
A convenient way to collect the results as well
Nice to have:
Ability to ensure that calculations can be reused where possible
Not in scope:
Timeline
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Draft 1 of QCSubmit |
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Reference materials
Decisions and Problems
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| 1 | Draft 1 spec for the python API |
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| 2 | Report which toolkit was used. |
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- All OFFTK methods will use OpenEye for consistency until we implement a way to retrieve which backend toolkit performed the requested function.