toolkit for prediction pKa values of small molecules via graph convolutional networks

An open source cross-platform software for the computation of in solution and precipitation chemical equilibria

A collection of verbs and conjugations.

A Snakemake executor plugin for submitting jobs to a SLURM cluster

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

Inverse Symbolic Calculator, RIES Online

Claude-style sub-agents (reviewer, debugger, security) for Codex CLI via a tiny MCP server. Each call spins up a clean context in a temp workdir, injects a persona via AGENTS.md, and runs codex exe…

Combining AlphaFold 2 structures with predicted transmembrane proteins into interactive 3D visualizations of protein structures embedded into membranes.

Scoring function for interprotein interactions in AlphaFold2 and AlphaFold3

Free Parametrization for Small Molecules

Self-Driving RC-Car

The DSSP building software

Create DSSP and HSSP files

A Makefile for LaTeX - drop it in, type make, and magic happens.

A beautiful, simple, clean, and responsive Jekyll theme for academics

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.

CROBOTS is a programming game, for programmers (or aspiring programmers.)

This is a demo for SOTA vocal separation models. Upload an audio file and the model will separate the vocals from the background music. Based on the result of MDX23, the current SOTA model is BS-Ro…

A command-line interface and Python library for generating AlphaFold3 input files.

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

real time face swap and one-click video deepfake with only a single image

Kincore-Standalone2 - Python3 code for calculating the conformational state of typical protein kinases

Sugarizer is a web implementation of the Sugar platform to run on any device or browser

🌐 Make websites accessible for AI agents. Automate tasks online with ease.

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

Molecular dynamics simulations with an LLM agent

Automatable GenAI Scripting

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows