Thursday, 19 December 2013

SMILES!

     No, not that kind of smile, but SMILES as in Simplified molecular-input line entry system. It is a specification in form of a line notation for describing the structure of chemical molecules using short ASCII (American Standard Code for Information Interchange) strings. It can be imported by various molecule editors. For this post, we focus on or use Chemsketch as our molecule editor. It is quite nice I must say. So far. To put in a simpler manner, it is how to draw 2D molecular structure in skeletal form with notation to make it easier to read and understand

     To know more, please kindly click on this link and it will take you to wikipedia on more detailed description for the SMILES. Also, a little bit about the molecule editor. It is a computer program for creating and modifying representations of chemical structures. It can either manipulate it in 2D and 3D. Here's some links to some cool molecular editor.(Which are free! Or at least freeware is available.)

ACD/Chemsketch http://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
Accelrys Draw http://accelrys.com/products/informatics/cheminformatics/draw/index.html

Now, back to SMILES. Here are some pictures of the chemical molecular structures. All of them were drawn using Chemsketch. Notice the wordings below the structure are called SMILES notation





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