Xu Youjun's repositories
active_mpnn
Active Learning with directed mpnn
CavityPlus
CavityPlus
espsim
Scoring of shape and ESP similarity with RDKit
graph_nets
Build Graph Nets in Tensorflow
oddt
Open Drug Discovery Toolkit
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
PaddleHelix-GEM-Improved
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
reversible-rnn
Code for reversible recurrent neural networks
rxdock-dev
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development