Stars
AutoPocket2CREST — Automated pipeline for preparing protein–ligand binding pockets for CREST conformational sampling. This workflow extracts a local pocket around the bound ligand, adds hydrogens, …
The agent harness performance optimization system. Skills, instincts, memory, security, and research-first development for Claude Code, Codex, Opencode, Cursor and beyond.
A Python framework for accelerated simulation, data generation and spatial computing.
Python script to determine the oxidation state of a metal complex
A modern static site generator by the Material for MkDocs team
AI toolbox, intended to be developed and used by agents!
Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.
A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]
DuckDB is an analytical in-process SQL database management system
Provides tools that generate useful information about SPEC0 (WIP)
Scientific Python Ecosystem Coordination (SPEC) documents
A Snakemake executor plugin for submitting jobs to a SLURM cluster
A library to align rigid molecules and clusters
Deep universal probabilistic programming with Python and PyTorch
A community trust management system based on explicit vouches to participate.
A common units module for the OpenFF software stack
Landscaper is a comprehensive Python framework designed for exploring the loss landscapes of deep learning models.
Lennard-Jones parameter fitting via condensed phase volume scaling.
lwreg is a lightweight registration system for chemical registration and data storage.
Particle-mesh based calculations of long-range interactions in PyTorch