A fancy self-hosted monitoring tool

This package contains tools for setting up hybrid-topology FE calculations

Download market data from Yahoo! Finance's API

Python interface for RCSB.org API services

DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images int…

Alchemical mutation scoring map

Mamba SSM architecture

Python wrapper for the PubChem PUG REST API.

Protein Engineering via Exploration of an Energy Landscape

Algorithms for various Network Layouts and Tooling for planning FE Calculations

PyTorch version of Stable Baselines, reliable implementations of reinforcement learning algorithms.

Kempner Institute Computing Handbook

User friendly and accurate binder design pipeline

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with …

A package to identify matched molecular pairs and use them to predict property changes.

⏬ Dumb downloader that scrapes the web

A natural language interface for computers

Your self hosted YouTube media server

PDBeMolstar as anywidget

enables genome-scale simulation of intracellular signaling

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking