14 projects
mlipops
PyTorch operations for use in creating machine learning interatomic potentials
deepchem
Deep learning models for drug discovery, quantum chemistry, and the life sciences.
OpenMM
Python wrapper for OpenMM (a C++ MD package)
OpenMM-HIP-7
HIP platform for OpenMM
OpenMM-HIP-6
HIP platform for OpenMM
OpenMM-CUDA-13
CUDA platform for OpenMM
OpenMM-CUDA-12
CUDA platform for OpenMM
openmmml
OpenMM-ML: A high level API for using machine learning models in OpenMM simulations
OpenMM-Setup
OpenMM Setup: User interface for preparing and running OpenMM simulations
pdbfixer
pdbfixer: Fixes problems in PDB files
openmmtorch
None
OpenMM-Torch-CUDA-13
CUDA platform for OpenMM-Torch
OpenMM-Torch-CUDA-12
CUDA platform for OpenMM-Torch
sphinxcontrib-autodoc-doxygen
Doxygen / Sphinx bridge, with autodoc and autosummary
