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Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Qiskit is an open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives.

Official repository for the Boltz biomolecular interaction models

  • binding-prediction
  • drug-discovery
  • protein-structure

Fast numerical array expression evaluator for Python, NumPy, Pandas, PyTables and more

ObsPy: A Python Toolbox for seismology/seismological observatories.

  • seismology
  • python
  • observatories
  • science

An open library for the analysis of molecular dynamics trajectories

  • molecular-dynamics
  • python
  • mdtraj
  • rmsd