Release Notes#

Release 2.1.0#

Summary#

  • Improved reporting on details with failed docking requests.

  • Removed TritonServer dependency.

Release 2.0.1#

Summary#

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

Release 1.2.0 (24.05)#

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.

Release 1.1.0 (24.04)#

Summary#

  • Added multi-molecule SDF file format support for batch-docking.

  • Integrated cuGraph-EQ library (predecessor of cuEquivariance) to accelerate tensor-product operations.

Release 1.0.0 (24.03)#

Summary#

  • This is the first GA release of NVIDIA NIM for DiffDock.