This repository serves as the Supporting Information for Machine learning‐based prediction of enzyme substrate scope: Application to bacterial nitrilases, and as a reference for researchers who aim to predict enzyme substrate scope using machine learning.
- Machine learning script
- Liquid robots scripts
- Rosetta modeling input example
- Nitrilase top models
- Nitrile coordinates
Project is created with:
- Python version: 3.7
- Scikit-learn version: 0.22
- Imbalanced-learn version: 0.6
- Pandas version: 1.0
- Numpy version: 1.17
- Matplotlib version: 3.1
The instructions of using machine learning as well as an example of our nitrilase project is documented at: machine_learning_script_notebook.ipynb Features (or descriptors) as well as the machine learning model can be swapped by other programs.