Quasi-SMILES as a basis to build up models of endpoints for nanomaterials.

Simplified molecular input-line entry system (SMILES) is a format for representing of the molecular structure. Quasi-SMILES is an extended format for representing molecular structure data and some eclectic data, which in principle could be applied to improve a model's predictive potential. Nano-quantitative structure-property relationships (nano-QSPRs) for energy gap ( E g , eV) of the metals oxide nanoparticles based on the quasi-SMILES give a predictive model for E g , characterized by the following statistical quality for external validation set n = 22, R 2  = 0.83, RMSE = 0.267.