Workflow Component : Conformer generation

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Workflow Component : Conformer generation #9

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

For molecules with fewer than 10 conformers predefined, additional conformers will be generated to give a total of 10. This can already be done with openforcefield.topology.Molecule.generate_conformers.

We will need the mapping from Identifier assignment #8 after this, so it likely makes sense to switch the order of these workflow components.

jthorton commented 3 years ago

Here is the workflow module in QCSubmit that should help with this.

j-wags commented 3 years ago

Specification notes:

Can use QCSubmit tool for this
Conformers should be "unpacked" into separate molecules
The order of this step and the molecule labeling step can be reversed

dotsdl commented 3 years ago

Output files from this step (or #8 if swapped): SDF files with ID as filename.

dotsdl commented 3 years ago

@j-wags please close if you consider this feature complete.