Generative Tensorial Reinforcement Learning (GENTRL) model

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

A PyTorch implementation of "Molecule Property Prediction based on Spatial Graph Embedding"

Graph Inference on MoLEcular Topology

Format Matplotlib for scientific plotting

Fragment molecules for quantum mechanics torsion scans

SchNetPack - Deep Neural Networks for Atomistic Systems

A collection of awesome markdown goodies (libraries, services, editors, tools, cheatsheets, etc.)

Code for training PhysNet models

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

An enhanced MD sampling method