proteneer

timemachine

Differentiate all the things!

khan

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

bgl

cayley

An open-source graph database

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

DiffNet

enzymd

Enzyme

High-performance automatic differentiation of LLVM.

extending-jax

Extending JAX with custom C++ and CUDA code

fep-benchmark

Benchmark set for relative free energy calculations.

goplay

grpc_test

jax

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

ldap

Basic LDAP v3 functionality for the GO programming language.

mdtraj

Molecular Dynamics Trajectory and File IO

memtestCL

OpenCL memory tester for GPUs

memtestG80

CUDA-based memory tester for NVIDIA GPUs

molecules

dynamic molecules for HTML

openforcefield

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

ptools

pybind11

Seamless operability between C++11 and Python

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

rdkit

The official sources for the RDKit library

smolworld

smol world

sqlx

general purpose extensions to golang's database/sql

swig_example

swig_runme

Calling package for swig wrappers

tensorflow

An Open Source Machine Learning Framework for Everyone

test_repo_permission