Public version of MCCE4. MCCE4 is still being updated and developed, but we hope this public version will help more people use it, and help the Gunner Lab identify issues for the full release.

Tools for processing & analyzing MCCE4 simulation outputs

Deep networks for protein functional inference

Python interface to Graphviz graph drawing package

A comprehensive library for computational molecular biology

For benchmarking MCCE experiments viz experimental pKas or viz other MCCE experiments (A/B testing)

Stable version of MCCE.

Providing extension modules to streamline the use of MCCE calculations in preparations of NAMD-like molecular simulations.

Python Scripts For Gunner Lab

Data Engineering Practice Problems

A conda-smithy repository for new_conda_env.

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

Code for the online course "Deployment of Machine Learning Models"

100 numpy exercises (with solutions)