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    20 repositories

    • reaction_prediction_seq2seq

      Public
      Python
      •
      Apache License 2.0
      •24•65•3•1•Updated Jan 29, 2020Jan 29, 2020

    • AMBER-FB15

      Public
      AMBER-FB15 force field parameters, conversion scripts and validation
      Python
      •
      Other
      •2•5•0•0•Updated Feb 18, 2019Feb 18, 2019

    • deepchem_enf

      Public
      Deep-learning models for Drug Discovery and Quantum Chemistry
      Python
      •
      GNU Lesser General Public License v3.0
      •1.7k•1•0•0•Updated Jul 9, 2017Jul 9, 2017

    • nmp_qc

      Public
      Neural Message Passing for Computer Vision
      Python
      •
      MIT License
      •81•0•0•0•Updated May 29, 2017May 29, 2017

    • voxel-dcgan

      Public
      A deep generative model of 3D volumetric shapes
      Python
      •
      MIT License
      •34•0•0•0•Updated May 17, 2017May 17, 2017

    • DCGAN-tensorflow

      Public
      A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
      Jupyter Notebook
      •
      MIT License
      •2.6k•2•0•0•Updated May 12, 2017May 12, 2017

    • gb-fb15

      Public
      For the MD simulation of liquid-crystalline DPPC bilayers.
      Python
      •
      MIT License
      •2•3•0•0•Updated May 1, 2017May 1, 2017

    • StackGAN

      Public
      Python
      •
      MIT License
      •457•1•0•0•Updated Feb 20, 2017Feb 20, 2017

    • msmbuilder

      Public
      Statistical models for biomolecular dynamics
      Python
      •
      GNU Lesser General Public License v2.1
      •95•0•0•0•Updated 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
      •0•3•0•0•Updated Jun 15, 2016Jun 15, 2016

    • keras

      Public
      Theano-based Deep Learning library (convnets, recurrent neural networks, and more).
      Python
      •
      Other
      •19k•0•0•0•Updated Jan 20, 2016Jan 20, 2016

    • vs-utils

      Public
      Virtual screening and cheminformatics utilities
      Python
      •
      Other
      •11•14•3•2•Updated Jan 20, 2016Jan 20, 2016

    • tip3p-tip4p-fb

      Public
      Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
      Python
      •
      MIT License
      •6•4•1•0•Updated Apr 1, 2015Apr 1, 2015

    • msmexplorer

      Public
      MSMExplorer is a visualization system for markov state models for protein folding networks
      Java
      •8•6•0•0•Updated Dec 10, 2014Dec 10, 2014

    • pylearn2

      Public
      A Machine Learning library based on Theano
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1.1k•0•0•1•Updated Jul 3, 2014Jul 3, 2014

    • KDML

      Public
      Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
      Python
      •
      GNU General Public License v3.0
      •2•4•1•0•Updated Jul 16, 2013Jul 16, 2013

    • core17issues

      Public
      0•0•1•0•Updated Jun 24, 2013Jun 24, 2013

    • IRMSD

      Public
      Fast SSE2/SSE3-based code for structural RMSD computation
      C++
      •6•12•1•0•Updated Nov 19, 2012Nov 19, 2012

    • msmaccelerator

      Public
      Python
      •
      GNU General Public License v3.0
      •1•4•5•0•Updated Oct 23, 2012Oct 23, 2012

    • msmbuilder.parallel_assign

      Public
      Parallel Assignments for MSMBuilder
      Python
      •0•1•0•0•Updated Sep 4, 2012Sep 4, 2012