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1. Dock-MD-FEP Dock-MD-FEP Public

   Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

   Jupyter Notebook 59 11

2. Dock-MD-BPMD Dock-MD-BPMD Public

   Open-sourced. A cloud-based workflow to evaluate the confidence of a given docked pose with binding pose metadynamics

   Jupyter Notebook 3 1

3. labodock_binder labodock_binder Public

   Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

   Jupyter Notebook 6 3

4. rd_filters rd_filters Public

   Forked from PatWalters/rd_filters

   A script to run structural alerts using the RDKit and ChEMBL

   Python

5. Paddle Paddle Public

   Forked from PaddlePaddle/Paddle

   PArallel Distributed Deep LEarning: Machine Learning Framework from Industrial Practice （『飞桨』核心框架，深度学习&机器学习高性能单机、分布式训练和跨平台部署）

   C++

6. PaddleHelix PaddleHelix Public

   Forked from PaddlePaddle/PaddleHelix

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

   Python