Lists (5)
Stars
An AI-powered data science team of agents to help you perform common data science tasks 10X faster.
Random Acceleration Molecular Dynamics in GROMACS
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
Robust and stable clustering of molecular dynamics simulation trajectories.
O4732 SEDACS Scalable Ecosystem, Driver, and Analyzer for Complex Chemistry Simulations
Foldseek enables fast and sensitive comparisons of large structure sets.
Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics
STEP-GUI: The top GUI agent solution in the galaxy. Developed by the StepFun-GELab team and powered by StepFun’s cutting-edge research capabilities.
clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models
scikit-learn classes for molecular vectorization using RDKit
A Python package for calculating molecular features
Deepnote is a drop-in replacement for Jupyter with an AI-first design, sleek UI, new blocks, and native data integrations. Use Python, R, and SQL locally in your favorite IDE, then scale to Deepnot…
A set of ready to use scientific skills for Claude
A curated list of awesome Claude Skills, resources, and tools for customizing Claude AI workflows — particularly Claude Code
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Recursive-Open-Meta-Agent v0.1 (Beta). A meta-agent framework to build high-performance multi-agent systems.
User-friendly AI Interface (Supports Ollama, OpenAI API, ...)