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uiocompcat / tmcinvdes

Public repository for preprint "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"
MIT License
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Dataflow for isolated ligands #45

Open tlinjordet opened 1 month ago

tlinjordet commented 1 month ago

Prepare and process data related to "isolated ligands" thread of JT-VAE modelling.

tlinjordet commented 1 month ago

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.