Getting Started

• From python API
  • Download examples
  • Load your query molecule and your database
  • Analyze your dataset
  • Most Similars n Molecules
  • Tanimoto Similarity Search
  • Substructure Search
  • Combinatorial Substructure Search
  • Similarity and Substructure hybrid search
  • Use different fingerprints
  • Use all four fingerprints to query one database with different tresholds
  • Turbo search method:
  • PostFilter by:
    • Position of growing

• 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:
  • PostFilter by:
    • Position of growing