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Dataflow for isolated ligands #45

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tlinjordet opened this issue Sep 19, 2024 · 1 comment
Open

Dataflow for isolated ligands #45

tlinjordet opened this issue Sep 19, 2024 · 1 comment
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Prepare and process data related to "isolated ligands" thread of JT-VAE modelling.
@tlinjordet tlinjordet self-assigned this Sep 19, 2024
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As per today's meeting, the expanded dataflow will include ligand descriptors as well as the ORCA energy the TMCs comprising unconditionally generated ligands. Stage 7 and 13 datafiles to be updated with additional columns.

@tlinjordet tlinjordet mentioned this issue Nov 21, 2024
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