Cheminformatics 101

An introduction to the computer science and chemistry of chemical information systems

Copyright © 2009 by Craig A. James, eMolecules, Inc.

The original version of this introduction to cheminformatics can be found on the eMolecules website. It is included here with the permission of the author.

• Cheminformatics Basics
  • What is Cheminformatics?
  • How is Cheminformatics Different?
• Representing Molecules
  • What is a Molecule?
  • Older systems: Connection Tables
  • Line Notations: InChI, SMILES, WLN and others
  • Canonicalization
  • Line Notation versus Connection Tables: A practical matter
  • Query Languages: SMARTS
  • IUPAC Names, Trade Names, Common Names
• Substructure Searching with Indexes
  • What is Indexing?
  • Indexes for Chemicals
  • NP-Complete - A Little about Computability
• Molecular Similarity
• Chemical Registration Systems