An index of open-source molecular tools.

The DeepLearningExamples repository by NVIDIA provides state-of-the-art deep learning scripts that can be utilized for various applications, including drug discovery. It offers easy-to-train and deploy models that leverage NVIDIA's deep learning software stack.

The DeepMind Research repository contains implementations and code for various research projects, including those focused on molecular simulations and protein structure prediction. It aims to accelerate scientific progress by providing tools and datasets for the research community.

AlphaFold is an open-source implementation of a deep learning model that predicts protein structures from amino acid sequences. It utilizes advanced algorithms to provide accurate predictions, significantly aiding in molecular biology research and applications.

Awesome-Diffusion-Models is a collection of resources and papers on diffusion models, primarily in the context of machine learning and generative modeling. It includes tutorials, papers, and resources related to the theory and applications of diffusion models across various domains, but lacks a direct focus on molecular tools.

Claude Scientific Skills is a collection of 140 ready-to-use scientific skills that enable users to perform complex workflows in drug discovery and cheminformatics. It includes functionalities for molecular property prediction, virtual screening, and molecular docking, making it a valuable resource for researchers in computational chemistry and molecular biology.

AlphaFold 3 is an inference pipeline that allows users to predict the three-dimensional structures of proteins based on their amino acid sequences. It leverages advanced machine learning techniques to provide accurate predictions, which are essential for understanding biomolecular interactions and functions.