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OpenMM is a toolkit for molecular simulation using high performance GPU code.
OpenMM plugin to define forces with neural networks
PDBFixer fixes problems in PDB files
Landing page for OpenMM
AMBER-FB15 force field parameters, conversion scripts and validation
An application for configuring and running simulations with OpenMM
Deep-learning models for Drug Discovery and Quantum Chemistry
Neural Message Passing for Computer Vision
A deep generative model of 3D volumetric shapes
A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
For the MD simulation of liquid-crystalline DPPC bilayers.
Statistical models for biomolecular dynamics
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
Theano-based Deep Learning library (convnets, recurrent neural networks, and more).
Virtual screening and cheminformatics utilities
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
MSMExplorer is a visualization system for markov state models for protein folding networks
A Machine Learning library based on Theano
Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
Fast SSE2/SSE3-based code for structural RMSD computation
Parallel Assignments for MSMBuilder