Chemical Structure Representation
There are two principal techniques for representing chemical structures in digital databases
- As connection tables / adjacency matrices / lists with additional information on bond (edges) and atom attributes (nodes), such as:
- MDL Molfile, PDB, CML
- As a linear string notation based on depth first or breadth first traversal, such as:
- SMILES/SMARTS, SLN, WLN, InChI
These approaches have been refined to allow representation of stereochemical differences and charges as well as special kinds of bonding such as those seen in organo-metallic compounds. The principal advantage of a computer representation is the possibility for increased storage and fast, flexible search.
Read more about this topic: Chemical Database
Famous quotes containing the words chemical and/or structure:
“We do not want actions, but men; not a chemical drop of water, but rain; the spirit that sheds and showers actions, countless, endless actions.”
—Ralph Waldo Emerson (1803–1882)
“... the structure of our public morality crashed to earth. Above its grave a tombstone read, “Be tolerant—even of evil.” Logically the next step would be to say to our commonwealth’s criminals, “I disagree that it’s all right to rob and murder, but naturally I respect your opinion.” Tolerance is only complacence when it makes no distinction between right and wrong.”
—Sarah Patton Boyle, U.S. civil rights activist and author. The Desegregated Heart, part 2, ch. 2 (1962)