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Research code accompanying AlphaGenome
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
A set of ready to use Agent Skills for research, science, engineering, analysis, finance and writing.
Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
STARLING - conSTruction of intrinsicAlly disoRdered proteins ensembles efficientLy vIa multi-dimeNsional Generative models
MaSIF-neosurf: surface-based protein design for ternary complexes.
A dependency-free cross-platform swiss army knife for PDB files.
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Foldseek enables fast and sensitive comparisons of large structure sets.
Replace zsh's default completion selection menu with fzf!
Application to assign secondary structure to proteins
A modern GUI client based on Tauri, designed to run in Windows, macOS and Linux for tailored proxy experience
pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行
Differentiable, Hardware Accelerated, Molecular Dynamics
Chai-1, SOTA model for biomolecular structure prediction
Central repository for biomolecular foundation models with shared trainers and pipeline components
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
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A fully open source biomolecular structure prediction model based on AlphaFold3
An open library for the analysis of molecular dynamics trajectories