The rebirth of line notations
With the increasing need to manipulate and store large numbers of chemical structures, line notations offer great advantages. In general they occupy ~1% of the disc space, required by a connection table.
The newer line notations, with a linguistic structure such as SMILES and SMARTS can make use of the character handling capabilities of modern computers.
- Parse from left to right in a single pass
Have the capacity to code chemical concepts
Can describe reactions and can be used to carry out in silico chemistry
Can be stored in regular RDBS’s or documents.