activeLearningPFASLinear/Notebooks at master · Ferg-Lab/activeLearningPFASLinear

Name		Name	Last commit message	Last commit date
parent directory ..
README.md		README.md
Table-kb-topperforming_electronic.ipynb		Table-kb-topperforming_electronic.ipynb
createSMILES.ipynb		createSMILES.ipynb
deltaG_Kb_calculation.ipynb		deltaG_Kb_calculation.ipynb
example_notebook_to_read_SI_tables_deltaG_Kb.ipynb		example_notebook_to_read_SI_tables_deltaG_Kb.ipynb
gpr-sklearn-linearprobes-PCA-git.ipynb		gpr-sklearn-linearprobes-PCA-git.ipynb
linearprobes-PCA.ipynb		linearprobes-PCA.ipynb

README.md

About

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