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JelfsMaterialsGroup
A collection of molecular optimisers and property calculators for use with stk.
A couple of questions have come in lately about using gulp and it not working. - [ ] docs should state gulp version 5.1 was used - [ ] add...
NMR prediction will be useful for both `BuildingBlocks` and `ConstructedMolecules`. Possible implementations could include implementing a ORCA base class within stko, using the Gauge-Independent Atomic Orbitals method. Planning to use...
See PR #34 where Z-matrix sorting is off due to stk.Molecules not allowing atom reordering. This change may require a utilities or converter function.
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.
In particular, the use of `--opt` to set the level of optimisation is no longer correct, without adding a flag asking for the actual crest run. The solution is to...
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A collection of molecular optimisers and property calculators for use with stk.