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    • Python
      Apache License 2.0
      246631Updated Jan 29, 2020Jan 29, 2020
    • AMBER-FB15 force field parameters, conversion scripts and validation
      Python
      Other
      2500Updated Feb 18, 2019Feb 18, 2019
    • Deep-learning models for Drug Discovery and Quantum Chemistry
      Python
      GNU Lesser General Public License v3.0
      1.7k100Updated Jul 9, 2017Jul 9, 2017
    • nmp_qc

      Public
      Neural Message Passing for Computer Vision
      Python
      MIT License
      81000Updated May 29, 2017May 29, 2017
    • A deep generative model of 3D volumetric shapes
      Python
      MIT License
      34000Updated May 17, 2017May 17, 2017
    • A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
      Jupyter Notebook
      MIT License
      2.6k200Updated May 12, 2017May 12, 2017
    • gb-fb15

      Public
      For the MD simulation of liquid-crystalline DPPC bilayers.
      Python
      MIT License
      2300Updated May 1, 2017May 1, 2017
    • StackGAN

      Public
      Python
      MIT License
      458100Updated Feb 20, 2017Feb 20, 2017
    • Statistical models for biomolecular dynamics
      Python
      GNU Lesser General Public License v2.1
      95000Updated Oct 20, 2016Oct 20, 2016
    • scissors

      Public
      SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
      Python
      GNU Lesser General Public License v3.0
      0300Updated Jun 15, 2016Jun 15, 2016
    • keras

      Public
      Theano-based Deep Learning library (convnets, recurrent neural networks, and more).
      Python
      Other
      19k000Updated Jan 20, 2016Jan 20, 2016
    • vs-utils

      Public
      Virtual screening and cheminformatics utilities
      Python
      Other
      111432Updated Jan 20, 2016Jan 20, 2016
    • Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
      Python
      MIT License
      6410Updated Apr 1, 2015Apr 1, 2015
    • MSMExplorer is a visualization system for markov state models for protein folding networks
      Java
      8600Updated Dec 10, 2014Dec 10, 2014
    • pylearn2

      Public
      A Machine Learning library based on Theano
      Python
      BSD 3-Clause "New" or "Revised" License
      1.1k001Updated Jul 3, 2014Jul 3, 2014
    • KDML

      Public
      Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
      Python
      GNU General Public License v3.0
      2410Updated Jul 16, 2013Jul 16, 2013
    • 0010Updated Jun 24, 2013Jun 24, 2013
    • IRMSD

      Public
      Fast SSE2/SSE3-based code for structural RMSD computation
      C++
      61210Updated Nov 19, 2012Nov 19, 2012
    • Python
      GNU General Public License v3.0
      1450Updated Oct 23, 2012Oct 23, 2012
    • Parallel Assignments for MSMBuilder
      Python
      0100Updated Sep 4, 2012Sep 4, 2012