Institution:
pyRMSD is a C/Python library purpose-built to compute large RMSD (root-mean-square deviation) matrices for protein that ensemble very quickly; it ships OpenMP and CUDA (Compute Unified Device Architecture) calculators for GPU nodes. This directly supports the high-throughput docking/FEP workflows highlighted by the HPC market trends.
pyRMSD is a specialised, GPU-aware kernel that neatly plugs into the GPU-driven drug-discovery trend by slashing RMSD-matrix runtimes. Multi-node scaling, modern CUDA optimisation and regulated-software packaging can be package together for enterprise adoption.
