For BENG 276

Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.

Automated Adaptive Absolute alchemical Free Energy calculator

Generating Polar Analogues of Diphenhydramine with REINVENT4

The code of performing the DC-ABFE simulation and the related data.

Material required to get started with NVIDIA Nemo Agentic Toolkit

rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)

Practical Cheminformatics Tutorials

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method