Note that the Dashboard uses three types of SMILESThe simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. - WikipediaEXIT. NOTE: the Dashboard uses three flavors of SMILES. strings. All three forms can be downloaded through the Batch Search tab.
- “Substance” level SMILES
- These are the SMILES in the Structural Identifiers section of the Details page.
- Mass Spectrometry (MS) ready SMILES
- QSARQuantitative Structure-Activity Relationship. QSAR models are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of “predictor” variables (X) to the potency of the response variable (Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. - WikipediaEXIT. ready SMILES
- SMILES used to run OPERAOPERA: A free and open source QSAR tool for predicting physicochemical properties and environmental fate endpoints - EPA reference. models