Welcome to the geniuses lair, everybody. Today we are going to learn about SMILES.
SMILES is Simplified Molecular-Input Line-Entry System. This program is used to translate a chemical three-dimensional structure into a string of symbols that is easily understood by a computer software.
SMILES is a easily-learned and flexible notation. The SMILES notation requires us to learn a handful of rules.
For example, this Morphine structure. I will demonstrate the function of this program by using this example.
By using SMILES you can translate the above structure which is Morphine CAS RN 57-27-2, into linear representation of the molecule so that a computer program can understand the structure.
Here is one SMILES Notation for CAS RN 57-27-2
Oc1ccc2CC(N3C)C$C=CC(o)C5Oc1c2C45CC3
Before I forget, this is how we represent atoms in their corresponding SMILES notations.
Atoms
|
SMILES notation
|
methane (CH4)
|
C
|
water (H2O)
|
O
|
hydrogen sulfide (H2S)
|
S
|
ammonia (NH3)
|
N
|
phosphine (PH3)
|
P
|
hydrogen chloride (HCl)
|
Cl
|
And this is how a bond is represented in SMILES notation.
Bonds
|
SMILES notation
|
single
|
-
|
double
|
=
|
triple
|
#
|
aromatic
|
:
|
To master this SMILES notation, u can learn further by clicking here.
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