Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

A tool for retrosynthetic planning

This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results o…

CADD utility scripts based on CDPKit

The Chemical Data Processing Toolkit

A python package for chemical space visualization.

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)

An accurate and trainable end-to-end protein-ligand docking framework

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

AI-augmented R-group exploration in medicinal chemistry

Allows one to run RAMD simulations in OpenMM

CReM: chemically reasonable mutations framework

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

An AI-powered research assistant that performs iterative, deep research on any topic by combining search engines, web scraping, and large language models. The goal of this repo is to provide the si…

🪄 Create rich visualizations with AI

The official implementation for "Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning"

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]

Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

VIP cheatsheets for Stanford's CS 229 Machine Learning

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

OpenMM is a toolkit for molecular simulation using high performance GPU code.

⚡ TabPFN: Foundation Model for Tabular Data ⚡

A new python package to visualize molecules in dots hover

MOPAC wrapper providing the PM6-ML correction

Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

Python implementation of the FEPOPS molecular descriptors