/tools/projection_experiments

projection_experiments

PatWalters/projection_experiments

GitHub
datasetcheminformaticstoolrepresentation
4 stars1 forksJupyter NotebookAdded February 8, 2026
summary

This repository contains experiments with low-dimensional projections of chemical fingerprints from the ChEMBL and ZINC databases. It aims to create a universal chemical space for projecting various chemical structures, utilizing clustering and PCA techniques.

description

Experiments with PCA and TSNE

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