SMILES Tutorial: etc.

This is section for odds and ends.
This document is intended to be viewed with a tables-capable browser.

For more information...

See the Daylight CIS Theory Manual for authoratative information. Unfortunately this manual is not available as HTML just yet. A hyperlinked version is in the works and will be available from the Daylight home page RSN.

See also "SMILES 1. Introduction and Encoding Rules", Weininger, D., J. Chem. Inf. Comput. Sci., 1988, 28, 31.

Acknowledgements

Development of SMILES was initiated by the author, David Weininger, at the Environmental Research Laboratory, USEPA, Duluth, MN; the design was completed at Pomona College in Claremont, CA; the implementation was completed at Daylight CIS, in New Orleans, LA and Santa Fe, NM research offices. The author is indebted to Drs. Gilman Veith and Rose Russo (USEPA) and Drs. Albert Leo and Corwin Hansch (Pomona College) for supporting the work, and to Arthur Weininger (Daylight CIS) and Dr. Jeremy Scofield (Cedar River Software, Renton, WA) for assistance in programming the system.

Index to tables

  1. Prototypical SMILES and section references.
  2. Periodic table with atomic symbols.
  3. Atomic specification in SMILES.
  4. Bond specification in SMILES.
  5. Branch specification in SMILES.
  6. Ring specification in SMILES.
  7. Dot disconnections in SMILES.
  8. Isotopic specifications in SMILES.
  9. Double bond orientation in SMILES.
  10. Tetrahedral chirality specification in SMILES.
  11. Examples of general chirality specification in SMILES.
  12. Examples of aromatic compounds and their SMILES.
  13. Examples of tautomers.
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