Assalamulaikum.
Hello, how are you my friends?
Today, we want share with you about SMILES. Do you know
what SMILES is about?
Maybe you think smiles is like this.
It is true.
But actually we want to tell you about Simplified Molecular
Input Line Entry Specification (SMILES).
Simplified Molecular Input Line Entry Specification (SMILE)
is a specification for unambiguously describing the structure of chemical
molecules using short ASCII strings. Its strings can be imported by most
molecule editors for conversion back into two-dimensional drawings or
three-dimensional models of the molecules. For example in figure 1.
Visualization
of 3-cyanoanisole as COc(c1)cccc1C#N.
Figure 1
It is simple, using atomic symbol and follows unique
rules. It is used widely around the world computationally.
To write the molecules in SMILES you should follow symbol in the table bellow.
Symbol for SMILES
Single
bond
|
-
|
Double
bond
|
=
|
Triple
bond
|
#
|
Aromatic
*can be
omitted
|
:
|
Branches
|
Atom enclosure in parentheses,( )
|
Atom in
aromatic
|
Lower
cases, example: c1ccccc1
|
[Fe++]
|
Iron(II)
cation
|
Isomeric
|
/ or \. Example: trans-1,2-dibromoethene: Br/C=C/Br
cis-1,2-dibromoethene: Br/C=C\Br
|
Chirality
|
@
|
Metal
|
[Al]
|
But there a certain rules we need to follow:
1. A branch cannot begin a SMILES notation
2. A branch cannot
immediately follow a double- or triple-bond symbol
3. Numbers indicate start
and stop of ring. Same number indicates start and end of the ring,
entered immediately following the start/end atoms.
Do you want to try? You can click here
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