You allow submission of SMILES, InChI strings and InChIKeys for structure searching. What are SMILES and InChI?
SMILES is a simple yet comprehensive chemical language in which molecules and reactions can be specified using ASCII characters representing atom and bond symbols. A SMILES string is human readable, is very compact, and if canonicalized produces a unique string that can be used as a universal identifier for a specific chemical structure. For further details the reader is referenced to the excellent tutorial on the Daylight website. The IUPAC International Chemical Identifier (InChI) is a non-proprietary identifier for chemical substances. It was developed in a collaboration between IUPAC and NIST with the intention of enabling easier linking of diverse data compilations. The InChI source code and application programming interface is made available at no charge to the public. The reader is referred to the project pages for ongoing status reports.
