Torsion profile calculation and analysis made easy! Get quick access to various methods.

Direct-to-SVG small molecule drawer.

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

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

FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

🔥🕷️ Crawl4AI: Open-source LLM Friendly Web Crawler & Scrapper

Introduccion a la Bioinformática (IIB - UNSAM)

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

AlphaFold 3 inference pipeline.

Your agent in your terminal, equipped with local tools: writes code, uses the terminal, browses the web, vision.

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

Python-based GUI to collect Feedback of Chemist in Molecules

CosolvKit is a versatile tool for cosolvent MD preparation and analysis

🎨 GPT for video generation ⚡️

DSDPFlex: Flexible-Receptor Docking with GPU Acceleration

🔊 Text-Prompted Generative Audio Model

aider is AI pair programming in your terminal

fabric is an open-source framework for augmenting humans using AI. It provides a modular framework for solving specific problems using a crowdsourced set of AI prompts that can be used anywhere.

MSMD (mixed-solvent molecular dynamics) engine and analysis tools

Tools for accelerated searching of chemical spaces using molecular docking