Getting Started

• From python API
  • Analyze Dataset
    • Silhouette
    • Carlinski
    • David-Bouldin
    • Umap Projection
    • Analysis Conclusion
  • Clustering Algorithms
    • Kmeans
    • DBSCAN
    • Hierarchichal

• From Command Line
  • Analyze your dataset
  • N most similar structures
  • Tanimoto similarity search
  • Search for one or more substructure
  • Search for at least one of the substructures in each sdf file
  • Search for similarity and substructure
  • Change fingerprint type
  • Use all fingerprints in one job with different tresholds
  • Turbo search method: