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

Cancer Drug Response Prediction via a Hybrid Graph Convolutional Network

Spatial Transcriptomic Analysis using Reference-Free auxiliarY deep generative modeling and Shared Histology

Drug Response Prediction and Biomarker Discovery Using Multi-Modal Deep Learning

This is the package of GuanLab's winning algorithm in the NCI-CPTAC DREAM Proteogenomics Challenge

Classification of Breast Cancer diagnosis Using Support Vector Machines

《R语言数据可视化之美》配套代码

这是一本中文 R 语言入门书，基于最新 tidyverse 包。

Data and code for paper "A data-driven approach for predicting the impact of drugs on the human microbiome"

Official Python client for accessing ChEMBL API

Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction

Processing the DisGeNET database of disease–gene association

RXN for biochemical reactions

Python package to atom map, correct and suggest enzymatic reactions

Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".

Transformer for End to End Molecule Property Prediction

[IJCAI 2023] Graph Propagation Transformer for Graph Representation Learning

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

Action sequence prediction for arbitrary chemical equations

Python package for visualizing MS images from line scans

tools for manipulating imaging mass spectrometry data in python