Practical Cheminformatics Tutorials

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

Repo for the ligand version of grand

Genetic algorithm to optimize torsion parameters for multiple dihedrals on GPUs.

A new markup-based typesetting system that is powerful and easy to learn.

21 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/

A repository for mathematics, machine learning and deep learning formula sheets created by Fady Morris

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Learn OpenCV : C++ and Python Examples

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

Benchmark set for relative free energy calculations.

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Alchemical mutation scoring map