SMILE

 

Simplified molecular input line entry specification


SMILES (Simplified Molecular Input Line Entry System) is a chemical notation that allows a user to represent a chemical structure in a way that can be used by the computer. SMILES is an easily learned and flexible notation. The SMILES notation requires that you learn a handful of rules. You do not need to worry about ambiguous representations because the software will automatically reorder your entry into a unique SMILES string when necessary.

The term SMILES refers to a line notation for encoding molecular structures and specific instances should strictly be called SMILES strings. However, the term SMILES is also commonly used to refer to both a single SMILES string and a number of SMILES strings; the exact meaning is usually apparent from the context. The terms Canonical and Isomeric can lead to some confusion when applied to SMILES. The terms describe different attributes of SMILES strings and are not mutually exclusive.

 

Its describing the structure of chemical molecules using short ASCII. Specification is to describe structure of chemical molecules using short ASCII strings. Its can be imported by most molecule editors for conversion back into two-dimensional  drawings or three-dimensional models of the molecules.

               

Single	-
Double	=
Triple	#
Aromatic	:

                                              table for smile bond.

conical smile	isomeric smile
•version of SMILE specification includes rules for ensuring that each distinct chemical molecule has a single unique SMILE represents	•refers to the version of the SMILE specification that includes extension to support the specification of isotope, charity.

       Its also have a SMILE Brances. it is represented by enclosured in parenthesis. it can be catogorised as nested or stacked.


  Examples of Smile Bond

Ethene	C=C
Chloroethene	CIC=C
1,1-Dichloroethene	CIC(CI)=C
cis-1,2-Dichloroethene	CIC(CI)=CCI
Trichloroethene	CIC(CI)=CCI
Perchloroethene	CIC(CI)=C(CI)CI

   
     Smile chargesis a specify attached hydrogens and charges in squared brackets and these is the examples.

[H+]	proton
[OH-]	hydroxyl anion
[OH3+]	hydronium cation
[Fe++]	iron(ii) cation
[NH4+]	ammonium cation

   

 Acyclic compound is a compound in which a series of atoms is connected to form a loop of a ring. To get more info cyclic compound, you can click  HERE for the information.