Prof Dr Raihan Musa Lecture


SMILES

ASST PROF DR RAIHAN MUSA
PhD (OXFORD), BSc (UTM)



    WHAT IS SMILES?
SMILES is the “Simplified Molecular Input Line Entry System”, which is used to translate a chemical’s 3D structure into symbols that is easily understood by computer software.


Examples of software that used SMILES notation:

  • EPI Suite
  • ECOSAR

Functions of SMILES Notation:

  • Part of language for artificial intelligence and expert system in Chemistry
  • Keys for databases access
  • Mechanism for researches to exchange chemical informatio
  • Entry system for chemical system


Example for SMILES notation


SMILES BONDS

SINGLE*          -
DOUBLE          =
TRIPLE             #
AROMATIC*   :

We use Chemsketch to draw the chemical structure as shown below.
Other software that can be used to draw are:
1. Chemdoodle
2. Chemdraw


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