Visualize chemical space using RDKit-Scikitlearn-Highchart

I often use Principle component analysis (PCA) to visualize chemical space. PCA is useful to describe chemical diversity. I wonder if I could project new designed molecules to reference current chemical space. I think that sci-kitlearn and rdkit is suitable to do that. Recently I often use seaborn to visualization, but today I used highchartsContinue reading “Visualize chemical space using RDKit-Scikitlearn-Highchart”