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Python Toolkit for Causal and Probabilistic Reasoning

  • python
  • bayesian-networks
  • causal-inference
  • causal-discovery

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

  • alphafold3
  • docking
  • drug-design
  • drug-discovery