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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
GELab: GUI Exploration Lab. One of the best GUI agent solutions in the galaxy, built by the StepFun-GELab team and powered by Step’s research capabilities.
clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025
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, ...)
A simple, high-throughput file client for mounting an Amazon S3 bucket as a local file system.
an interface to semi-empirical quantum chemistry methods implemented with pytorch
CheMeleon Kinetic Solubility Prediction