Brian-hongyan

3D-MCTS

3D-MCTS: A general structure-based molecule generation method with MCTS.

DeepCoSI

DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.

AI-Physics-DrugDiscovery

Releated reading materials

DEG-substance-addiction

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

egnn-pytorch

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

gpt4free

decentralising the Ai Industry, just some language model api's...

gpt_academic

为ChatGPT/GLM提供实用化交互界面，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm2等本地模型。兼容文心一言, moss, llama2, rwkv, claude2, 通义千问, 书生, 讯飞星火等。

HERMES

HERMES: A software package for simultaneous topological data analysis (persistent Betti numbers) and geometric data analysis (persistent eigenvalues).

GSAT

[ICML 2022] Graph Stochastic Attention (GSAT) for interpretable and generalizable graph learning.

machine-learning-notes

My continuously updated Machine Learning, Probabilistic Models and Deep Learning notes and demos (2000+ slides) 我不间断更新的机器学习，概率模型和深度学习的讲义(2000+页)和视频链接

machinelearning

My blogs and code for machine learning. http://cnblogs.com/pinard

Meeko

Interfacing RDKit and AutoDock

OpenTDA

Open source Python library for topological data analysis (TDA)

outlace.github.io

Machine learning and data science blog.

persistent_homology_visualizer

py-draw-simplicial-complex

Draws a 2D simplicial complex from a list of simplices.

rdkit_tethered_minimization

Bits and pieces around rdkit

reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

scholarly

Retrieve author and publication information from Google Scholar in a friendly, Pythonic way without having to worry about CAPTCHAs!

single-cell-best-practices

https://www.sc-best-practices.org

TorsionNet

A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM

WeChatPYAPI

基于微信PC端的Python接口，开发者可通过Python轻松调用。实现微信机器人、群管理等强大的功能！