About
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createSMILES.ipynb: Helper notebook to generate SMILES strings of probe molecules using RDKit.
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linearprobes-PCA.ipynb: SMILES to SELFIES mapping and their embedding to latent space and PCA.
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deltaG_Kb_calculation.ipynb: Binding free energy and binding constant calculation.
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gpr-sklearn-linearprobes-PCA-git.ipynb: GPR training and multi-objective Bayesian optimization.
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Table-kb-topperforming_electronic.ipynb: Top performing candidates extraction (reported in Supplementary Information of JCED).
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example_notebook_to_read_SI_tables_deltaG_Kb.ipynb: Example notebook to read all binding free energies and binding constants reported in this work for further research.