Truman-Xu
Chemistry PhD student in Charles Brooks Lab at the University of Michigan. Certified part-time Wheel Reinventor.
University of MichiganAnn Arbor, MI
Pinned Repositories
crimm
ArgonSim
Verlet's Argon simulation using numpy
AutoDock-Vina
AutoDock Vina
biopython
Fork of Biopython for CHARMM integration
charmm-script-vscode-extension
VS Code extension for CHARMM script syntax highlighting
Chem576_HW
chemical_path_finder
chemutils
Utility function and scripts for chem routines
hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
RxnEnumeration
Reaction Enumeration Using rdkit
Truman-Xu's Repositories
Truman-Xu/RxnEnumeration
Reaction Enumeration Using rdkit
Truman-Xu/hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
Truman-Xu/ArgonSim
Verlet's Argon simulation using numpy
Truman-Xu/AutoDock-Vina
AutoDock Vina
Truman-Xu/biopython
Fork of Biopython for CHARMM integration
Truman-Xu/charmm-script-vscode-extension
VS Code extension for CHARMM script syntax highlighting
Truman-Xu/Chem576_HW
Truman-Xu/chemical_path_finder
Truman-Xu/chemutils
Utility function and scripts for chem routines
Truman-Xu/faerun-python
A python module for generating interactive views of chemical spaces.
Truman-Xu/CpHMD-Prep
Structure Preparation Routine for Constant Ph MD Simulation using crimm
Truman-Xu/crimm-dock
Docking modules for crimm
Truman-Xu/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Truman-Xu/DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
Truman-Xu/FastJTNNpy3
AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Truman-Xu/jtvae
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Truman-Xu/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Truman-Xu/pdb2pqr-charmm
PDB2PQR - Fork for a better integration with CHARMM
Truman-Xu/pdbtbx
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
Truman-Xu/pyCHARMM-Workshop
This repository contains materials for the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24
Truman-Xu/RNAPosers
A Set of Machine Learning Classifiers For RNA Containing Complexes
Truman-Xu/SampleDock
Molecular design framework the merges generative AI and molecular docking
Truman-Xu/TF3P
Three-dimensional force fields fingerprints
Truman-Xu/toolset
MMTSB Tool Set