Usage/Tutorial

• Graphs
  • SMARTS
  • SMILES
  • Primitives
  • Graph structures: atoms, bonds, angles, torsions, and out-of-planes
• Labeling
  • Hierarchies
  • Iterating the hierarchy
• Splitting
  • Numerical/Iterative search
  • Analytic/Direct search
  • Hybrid search
• Bitwise Operations
  • SMILES/SMARTS binary operations
  • SMARTS iteration
• Clustering
  • Clustering categorical data
  • Clustering numerical data
• Force Field Fitting