yxnyu

yxnyu's Stars

• yxnyu/EnviroDetaNet

  This is the repository of the EnviroDetaNet

  Language:Python2

• ChaoNyu/CSTShift

  Git repo of "Improving NMR chemical shift prediction by integrating DFT calculation with 3D graph neural network"

  Language:Python3

• knu-lcbc/RetroTRAE

  Retrosynthetic prediction with Atom Environments

  Language:Python378

• swillow/pdb2amber

  Generate an Amber prmtop file from a pdb file.

  Language:Python64

• yxnyu/comp-lab-class

  github for graduate computational lab class

  Language:Jupyter Notebook1

• songyuanbing6/dhtnn

  Language:Python7

• deepchem/deepchem

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

  Language:Python5.4k1.7k

• wells-wood-research/aposteriori

  DNN based protein design.

  Language:Python72

• lunarrecluse/ProDCoNN

  ProDCoNN script for sequence prediction from 3D coordinate (pdb format)

  Language:Python11

• hockyg/comp-lab-class-2022

  github for graduate computational lab class

  Language:Jupyter Notebook625

• HelloJocelynLu/t5chem

  Transformer-based model for chemical reactions

  Language:Python6014