PTM-Psi

Overview

PTM-Psi is a Python Package to Facilitate the Computational Investigation of Post-Translational Modification on Protein Structures and Their Impacts on Dynamics and Functions.

Installation

Virtual Environment

The following instructions can be used to install PTM-Psi a virtual environment in editable mode. In this way, updates pulled from the repository will become available without the need to reinstall the package.

python -m venv ptmpsi
source ptmpsi/bin/activate
pip install --upgrade pip

git clone https://github.com/pnnl/PTMPSI.git
cd PTMPSI
pip install -e .

Citation

License

PTM-Psi is made freely available under the terms of a modified 3-clause BSD license. See LICENSE for details.

Acknowledgments

The development of PTM-Psi is part of the Predictive Phenomics Initiative at the Pacific Northwest National Laboratory (PNNL). Also, a portion of the research was performed using the Molecular Sciences Computing Facility (Tahoma) at the Environmental Molecular Sciences Laboratory (EMSL) and using resources available through Research Computing at PNNL. It was conducted under the Laboratory Directed Research and Development Program at PNNL. PNNL is a multi-program national laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830.