SMILES File

SMILES File

SMILES files (*.smi), developed by Daylight CIS, provide a major source of molecular data input for ADMET Predictor. A full description of the SMILES syntax can be found at Daylight’s website (www.daylight.com).

We require that SMILES files contain one or more columns separated by whitespace. The SMILES string can appear in any column. The file can also contain a header line with column names. The default limit on SMILES file size is currently 100,000 molecules. ADMET Predictor will display a warning message and provide you with several options if the file is too large.

Advanced users may want to change the size limit in default settings using FILE>>Preferences.