Stars
A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.
FULL v0, Cursor, Manus, Same.dev, Lovable, Devin, Replit Agent, Windsurf Agent, VSCode Agent, Dia Browser & Trae AI (And other Open Sourced) System Prompts, Tools & AI Models.
This repository contains the Hugging Face Agents Course.
Gene group activity utility functions for Scanpy
Chai-1, SOTA model for biomolecular structure prediction
Some useful RDKit functions
Official repository for the Boltz-1 biomolecular interaction model
All Algorithms implemented in Python
AirLLM 70B inference with single 4GB GPU
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.
Simple RDKit molecule editor GUI using PySide
Get up and running with Llama 3.3, DeepSeek-R1, Phi-4, Gemma 3, Mistral Small 3.1 and other large language models.
Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization
Implement a ChatGPT-like LLM in PyTorch from scratch, step by step
A foundational package for molecular predictive modelling
🔥 PyTorch implementation of GNINA scoring function for molecular docking
molfeat - the hub for all your molecular featurizers
Deep Neural Virtual Screening (DENVIS)