Reimplementation of Graph Embedding methods by Pytorch.

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

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

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Interactive graph visualizations with Python and HTML/CSS/JS.

Topological transformer for protein-ligand complex interaction prediction.

PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data

The official implementation of the paper "Ordered GNN: Ordering Message Passing to Deal with Heterophily and Over-smoothing" (ICLR 2023).

图神经网络整理

A python script for PyMol to make protein-ligand interaction images.

bulk delete chatGPT conversations

A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.

codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)

A Zotero add-on to retrive CNKI meta data. 一个简单的Zotero 插件，用于识别中文元数据

中文 CSL 样式 - Zotero 中文社区

Productive, portable, and performant GPU programming in Python.

Uni-Dock: a GPU-accelerated molecular docking program

Official repository for the Deep Docking protocol

Algorithms for prediction of drug-target interactions via computational (chemogenomic) methods

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)

Interpretable bilinear attention network with domain adaptation improves drug-target prediction.

A terminal for a more modern age