The Functional SMILES Perspective

Matthew S. MacLennan
  • Authorea, Inc.
  • DOI: 10.15200/winn.143518.87488

using SMILES notation to describe molecules and their reactions effectively

What is it about?

There are many ways to write down the formula of a molecule. SMILES is a special notation for writing down the molecule name and encoding its structure. I developed a way of writing SMILES notation that encodes specific parts of a molecule that are important to you, and even allowing for chemical reactions to be encoded.

Why is it important?

There are many ways a molecule can be viewed as a little network of atoms, leading to many ways you could write a SMILES notation for a molecule. In the case of this work, writing more in the SMILES notation results in the same output, but encodes a lot more information about the molecule's origin and moieties. This can be very useful for beginners and for chemical reaction analysis.

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http://dx.doi.org/10.15200/winn.143518.87488

The following have contributed to this page: Mr Matthew Simon MacLennan