GraphLearning

This code converts atomic coordinates to molecular graphs, and mine adsorbate graphs. See example files in example.

Dependencies

• Atomic simualtion environment <https://wiki.fysik.dtu.dk/ase/>
• RdKit <http://www.rdkit.org/>

Publications

• G.H. Gu, P. Plechac, D.G. Vlachos, Thermochemistry of gas-phase and surface species via LASSO-assisted subgraph selection, React. Chem. Eng. 2018, 3, 454-466

Developers

• Geun Ho Gu