SMILES 

Today's lecture is about SMILES AND PDB. The Simplified Molecular Input Line Entry Specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings.  

SMILES

• Simplified Molecular Input Line Entry Specification
• Widely used and computationally efficient
• Uses atomic symbols and a set of intuitive rules
• Uses hydrogen-suppressed molecular graphs (HSMG)

Types of smiles

1. Canonical SMILES refers to the version of the SMILES specification that includes rules for ensuring that every distinct chemical molecules has a single unique SMILES reprisentation
2. Isomeric SMILES refers to the version of SMILES specification that includes extensions to support the specification of isotopes, chiralty and configuration about double bond.

RESULTS OF SMILES

• TABLE FOR SMILES BOND

Chemical molecules	Molecular formula
Ethene	C=C
Chloroethene	CIC=C
1,1-Dichloroethene	CIC(CI)=C
Cis-1,2-Dichloroethene	CIC=CCI
Trichloroethene	CIC(CI)=CCI

TUTORIAL ON HOW TO USE SMILES: SMILES