Xiang, Yan's repositories
Molecular_ML
machine learning for chemical compounds
QuantumDeepField_molecule
Quantum deep field for molecule
MIT000
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.
Apache-2.0000
rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
MIT000
dotfiles
configuration files.
000