Compare the view point of different QSAR models #RDKit #visualize #chemoinformatics

Some days ago, I posted how to visualize SVG images horizontally and ngboost for QSAR problem. It worked well. And I found that different models showed different performance. So my question is that which point each model detects important for molecular properties. Fortunately rdkit has GetSimilarityMapForModel method which can render the probe molecule with model’sContinue reading “Compare the view point of different QSAR models #RDKit #visualize #chemoinformatics”

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