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aliyunpan

阿里云盘命令行客户端，支持webdav文件服务

deepchem

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

deephops

source code for deppHop

interactiongraphnet

InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Prediction and Large-scale Structure-based Virtual Screening

md-ifp

MD trajectory analysis using protein-ligand Interaction Fingerprints

md-task

Tool suite for analysing molecular dynamics trajectories using network analysis and PRS

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

paddlehelix

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

protein-science

A collection of useful tutorials for Protein Science

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

remd-temperature-generator

Temperature generator for Replica Exchange MD simulations

sstmap

Solvation Structure and Thermodynamic Mapping

uni-mol

Official Repository for the Uni-Mol Series Methods

watsite_on-the-fly

Demo code for Watsite_on-the-fly, grid-to-grid mapping approach using U-Nets

wecha

wechatbot