ABSTRACT
Introduction .............................................................................................................. 78 Computer Representation of Molecules ................................................................... 78 Basic Overview of Chemical Formats ..................................................................... 79 Common Chemical Formats .................................................................................... 81
Molfi le and Related Formats ............................................................................... 81 Basic Characteristics ...................................................................................... 81 Format Overview ............................................................................................ 82
CML (Chemical Markup Language) ................................................................... 82 Basic Characteristics ...................................................................................... 82 Format Overview ............................................................................................ 83
SMILES...............................................................................................................84 Basic Characteristics ......................................................................................84 Format Overview ............................................................................................84 Basic Rules for Writing SMILES ...................................................................84
