In OpenMM/OpenFF optimisers, handle define_stereo flag.

JelfsMaterialsGroup / stko

A collection of molecular optimisers and property calculators for use with stk.

https://stko-docs.readthedocs.io/en/latest/

MIT License

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Open andrewtarzia opened 2 months ago

andrewtarzia commented 2 months ago

As of #181, the flag is present but define_stereo=True does not do anything.

@lukasturcani has an idea of what needs to be done with rdkit.