MDMachineLearning

The example codes for modified autoencoder in paper.

Introduction

We've put the Alanine 13 data(csv files) in Ala,all the data processing and training codes are in the jupyter Notebook. If you want to try other protein data, please input files to the model via correct format.

Note: We use MDAnalysis(https://www.mdanalysis.org/) to pre-process the dcd/pdb file.

Requirements

Python 3.6

Keras 2.2.4

Tensorflow 1.12.0

Reference

N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. J. Comput. Chem. 32 (2011), 2319-2327, doi:10.1002/jcc.21787. PMCID:PMC3144279