The Valence Kjell

A blog about computational chemistry, cheminformatics and machine learning

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Prediction intervals for any machine learning model

How to construct prediction intervals with the Jackknife+ using the MAPIE package

Interactive molecular content

How to embed interactive content in webpages with Quarto using Bokeh, 3DMol.js and NGL

Frontier molecular orbitalets

How to compute and visualize orbitalets with PySCF

Visualizing atomic type orbitals in molecules

How to compute and visualize natural atomic orbitals with PySCF

Assigning chiral information with SMARTS templates

How to transform an achiral molecule into a chiral based on a chiral template in RDKit