Python API

This section documents the public Python API of SIMBA.

• Models API
  • Embedder
  • Spectrum Transformer Encoder
  • Ordinal Classification
• Data API
  • Data Loading
  • Data Preprocessing
  • Spectrum Representation
  • Ground Truth
  • Dataset Classes
• Chemistry API
  • Edit Distance
  • Molecular Utilities
  • MCES (Maximum Common Edge Substructure)
• Analog Discovery API
  • SIMBA Analog Discovery
  • FC Layers Analog Discovery