A lightweight, fast pocket finder in Python.

torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

Machine Learning dataset splitting for life sciences.

Molecular filtering for drug discovery.

Bare metal to production ready in mins; your own fly server on your VPS.

GUI for Boltz

ORB forcefield models from Orbital Materials

Bayesian Optimization and Design of Experiments

High accuracy RAG for answering questions from scientific documents with citations

A Python package that makes it easy for developers to create AI apps powered by various AI providers.

Code for BLT research paper

Official repository for the Boltz biomolecular interaction models

Make a bunch of molecules

📄 Configuration files that enhance Cursor AI editor experience with custom rules and behaviors

lwreg is a lightweight registration system for chemical registration and data storage.

A single model for all your molecular design tasks

Simple, lightweight package for genetic algorithms on molecules

SQL databases in Python, designed for simplicity, compatibility, and robustness.

molfeat - the hub for all your molecular featurizers

Molecular Processing Made Easy.

AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.

Explainer for black box models that predict molecule properties

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

A curated list of resources for machine learning for small-molecule drug discovery