Getting Started

• From python API
  • Get your dataset from sdf files
  • Use your own dataset
  • Curate dataset
  • Fit model
  • Predict
  • Analysis
    • Metrics
    • Feature importance
    • Uncertanties
    • Visualize

• From Command Line
  • Analyse moleculer dynamics
  • Ensemble docking on molecular dynamics from dude
  • Perform ensemble docking from Active & Inactive sdf file