Toolbox can read '*.smi' files (tab delimited text files) in two formats:

  • Containing only SMILES in each row 

Example:

CCC

CCCC

CCCCC

  • Containing CAS#<TAB>Chemical_Name<TAB>SMILES 

Example (second name is missing):

12345 Name1 CCC

12 CCCC

234 Name3 CCCCC