Plant Macromolecules Research Group
Resources
Molecular structural dataset of Deep Eutectic Solvent lignin: A computational simulation study
Dataset of smaller lignin molecules with DP between 1 to 5, generated by simulating Deep Eutectic Solvent (DES) delignification using a computational simulation model. The simulation model derives the outcome of β-O-4 ether bond cleavage with acidic DES (Choline Chloride / Lactic acid) elucidating experimentally observed structural characteristics.
Download
You can download the DES lignin dataset using the links below. Molecular representations are stored in canonized SMILES format. To see the structures in drawing format, we suggest any chemical structure viewer that can be visualized using SMILES / SDF files such as ChemDraw online for 2D structure and Avogadro for 3D visualization.
| FILE TYPE | DESCRIPTION | LINK | SIZE |
|---|---|---|---|
| DESL dataset | Simulated molecular structure of DES lignin. Molecular structural representation of smaller molecules with DP 1 to 5. | CSV file | 2.35MB |
| Simulation algorithm | Simulation model is implemented using Python and RDKit (open-source cheminformatics toolkit) | Jupyter notebook | 70KB |