Exploring Chemical Space

An interactive Python-based web application for exploring chemical space

continuously updating

Current Features

• Toggle between dimensionality reduction algorithms
  • PCA, UMAP, tSNE
• Toggle between clustering algorithms
  • K-Means, DBSCAN, HDBSCAN

coming soon

• Clustering Assessment
  • Silhouette score
  • Davies-Bouldin score
  • Fowlkes-Mallow score
  • Cosine Similarity
  • Haversine distance
  • Manhattan distance
• Visualization of 2D structures on hover
• Visualization of 3D structures on hover