Python library for Cheminformatics ML model explainability
Patented Melting Point data is used in this project to demonstrate the functionality. The dataset was derived from the following source.
| Title | The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS. |
| Authors | Tetko, I.V.; Williams, A.J.; Lowe, D.; |
| Journal reference | Journal of cheminformatics, 2016; 8 (); 2 |
| Dataset name | patents_ochem_enamine_bradley_begstrom_training |
| URL | https://ochem.eu/article/99826 |