A curated version of the Mutagenicity dataset, as SMILES instead of graphs.

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

High-quality single file implementation of Deep Reinforcement Learning algorithms with research-friendly features (PPO, DQN, C51, DDPG, TD3, SAC, PPG)

Fair-code workflow automation platform with native AI capabilities. Combine visual building with custom code, self-host or cloud, 400+ integrations.

Reduce - tool for adding and correcting hydrogens in PDB files

AutoDock Vina

Pipeline converting PDB files to docking-ready PDBQT format

AutoDock for GPUs and other accelerators

Searching for structural similarities across billions of molecules in milliseconds

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

Computational Crystallography Toolbox

[ICML 25] We train and evaluate SAEs to identify interpretable features in pLMs and show their potential for scientific discovery.

ai_in_chemistry_workshop

High accuracy RAG for answering questions from scientific documents with citations

Letta is the platform for building stateful agents: open AI with advanced memory that can learn and self-improve over time.

Together Mixture-Of-Agents (MoA) – 65.1% on AlpacaEval with OSS models

The first real AI developer

Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

A programming framework for agentic AI

MolDQN combined with docking and the substrate envelope hypothesis

VirtualFlow for Ligand Preparation

Opiniated RAG for integrating GenAI in your apps 🧠 Focus on your product rather than the RAG. Easy integration in existing products with customisation! Any LLM: GPT4, Groq, Llama. Any Vectorstore: …

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

RDKit blog

The official sources for the RDKit library