SwiftPol

Tools for polymer parameterization using Open Force field

This repository is currently under development. To do a development install, clone this repository and type

cd SwiftPol

pip install -e .

Contributing to SwiftPol

Features should be developed on branches. To create and switch to a branch, use the command

git checkout -b < new_branch_name >

To switch to an existing branch, use

git checkout < new_branch_name >

To submit your feature to be incorporated to the main branch, you should submit a Pull Request. The repository maintainers will review your pull request before accepting your changes.

Example Notebooks

Examples of using SwiftPol code to build different polymers can be found at Example Notebooks

• Building a PLGA system
• Building Chitin
• Constructing Reaction SMARTS

OpenEye License Guidance

Instructions for implementing an OpenEye License (not essential but speeds up conformation determination)

Code of Conduct

All repository contributors should follow our code of conduct

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.

Copyright (c) 2024, Hannah Turney, Matta Research Group