This repository contains the scripts for conformational modeling of kinases using Markov state modeling. The generated data is deposited in the associated OSF project.
- Clone repository
git clone https://github.com/openkinome/kinase-conformational-modeling
- Create Conda environment
conda env create -f environment.yml
conda activate kinase-conformational-modeling
- notebooks
- jupyter notebooks with a step-by-step guide to generate data
- pics
- python scripts to generate pictures
- scripts
- python scripts to generate data
David Schaller david.schaller@charite.de
This repository is licensed under the MIT license.