Pinned Repositories
MolALKit
Benchmark for molecular active learning.
ALMS
Active Learning Molecular Simulation Platform.
Chem-Graph-Kernel-Machine
Machine Learning using marginalized graph kernel for chemical molecules.
HES
result of HES
MD_Analysis
Molecular Dynamics Trajectory Analysis
mgktools
Package for marginalized graph kernel.
Molecular_ML
machine learning for chemical compounds
molecules-enumerate
rxntools
Python package for handling chemical reactions based on RDKit.
simutools
Tools for molecular simulation.
Xiangyan93's Repositories
Xiangyan93/HES
result of HES
Xiangyan93/Molecular_ML
machine learning for chemical compounds
Xiangyan93/dotfiles
configuration files.
Xiangyan93/molecularGNN_smiles
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
Xiangyan93/QuantumDeepField_molecule
Quantum deep field for molecule
Xiangyan93/rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling