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amber-fb15

AMBER-FB15 force field parameters, conversion scripts and validation

core17issues

dcgan-tensorflow

A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"

deepchem_enf

Deep-learning models for Drug Discovery and Quantum Chemistry

gb-fb15

For the MD simulation of liquid-crystalline DPPC bilayers.

irmsd

Fast SSE2/SSE3-based code for structural RMSD computation

kdml

Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder

keras

Theano-based Deep Learning library (convnets, recurrent neural networks, and more).

msmaccelerator

msmbuilder

Statistical models for biomolecular dynamics

msmbuilder.parallel_assign

Parallel Assignments for MSMBuilder

msmexplorer

MSMExplorer is a visualization system for markov state models for protein folding networks

nmp_qc

Neural Message Passing for Computer Vision

pylearn2

A Machine Learning library based on Theano

reaction_prediction_seq2seq

scissors

SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space

stackgan

tip3p-tip4p-fb

Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.

voxel-dcgan

A deep generative model of 3D volumetric shapes

vs-utils

Virtual screening and cheminformatics utilities