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Release 2.0.1

Summary

  • Enhanced docking accuracy from the new DiffDock score model trained by PLINDER dataset.

Release 1.2.0

Summary

  • Added text file support with multi-line SMILES content as the ligand input for batch-docking.
  • Added timeout support and batch-docking safe-termination.
  • Enhanced performance by adaptive (memory-safe) batch-sampling.
  • Integrated cuEquivariance library.