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Ludwig Schneider's Projects

bigsmilesgen icon bigsmilesgen

Generator of SMILES string from bigSMILES with extension

cript_graph icon cript_graph

Plugin for the CRIPT Python SDK to convert the data graphs to Networkx and Graphiz Dot.

gjp icon gjp

Playing with JAX graphs

hoomd-blue icon hoomd-blue

HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single CPU core to thousands of GPUs.

hoomd-dlext icon hoomd-dlext

Wrapper for HOOMD-blue simulation data into DLPack data structures

jraph icon jraph

A Graph Neural Network Library in Jax

mdtraj icon mdtraj

An open library for the analysis of molecular dynamics trajectories

meng-35500 icon meng-35500

Material accompanying the Uchicago course MENG-35500/25500 winter quarter 2022

openmm-dlext icon openmm-dlext

Plugin for OpenMM providing simulation data wrappers as DLPack data structures

pral icon pral

Not really for public use.

pysages icon pysages

Python Suite for Advanced General Ensemble Simulations

soma2 icon soma2

Reimplementation of the original SOMA project.

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