The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.

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Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

A deep learning framework for molecular docking

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

Maximal Unbiased Benchmarking Datasets for Histone Deacetylases and Sirtuin Family

ChEMBL database structure pipelines

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology