VAE_protein_assessment

Autoencoder benchmark

Publication

This paper has been accepted by Journal of Computational Biophysics and Chemistry.

About openmm

The openmm is installed with cuda 10.0.

conda install -c conda-forge openmm cudatoolkit=10.0

About environment

After change the environment, env.txt must be updated.

Export the conda env:

conda list -e > <environment-name>.txt

Install from req.txt:

conda create -n <environment-name> --file <environment-name>.txt