This repository is currently under development. To run the tutorial .ipynb notebooks, you first need to build the environment from the provided environment.yml file. After downloading this repository, create the environment with:
mamba env create -f environment.yml
and activate it with:
mamba activate polyzymd-env
- Monomers must be constructed in a way that is compliant with the reaction chemistry you wish to perform.
- For example, Atom-Transfer Radical Polymerization (ATRP) first requires activation of monomers via halogenating them.
- To perform this reaction, you must provide a halogenated monomer structure, in the example case a chlorinated one.
Copyright (c) 2025, Joe Laforet Jr.
Project based on the Computational Molecular Science Python Cookiecutter version 1.11.