STRAUSS and STRAUSS-LX

STRAUSS (Smiles TRAnslation Using Stereochemical Specifications) is a program for getting good 3D structures from SMILES strings. Because the final structures have been optimised using the molecular mechanics program ICMECH, and because of the comprehensive way in which stereochemistry can be specified, quite strained structures can be handled.

Try out the following strings with your existing SMILES string handler:-

Hexahelicene c1ccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c2c1
Nonahelicene c1ccc2ccc3ccc4ccc5ccc6ccc7ccc8ccc9ccccc9c8c7c6c5c4c3c2c1

If it does not give you nice helical stuctures for the molecules, you need STRAUSS !!!

Typical of other structures which STRAUSS will handle are trans-cyclo-octene, buckminsterfullerene, and cis-1,4-dimethylcyclohexane.

STRAUSS will handle single structures, files of many structures, and will separately provide the ClogP and CMR values for the structures.

INTERPROBE's method of specifying stereochemistry in SMILES strings.

Apologies

It may be that some people wander on to this page by accident, looking for infomation on the famous composers. So that their journeys are not entirely in vain, we append some information which may be of use.

• Strauss family (the Viennese dance composers)
  • Strauss, Johann I. 1804-1849.
  • Strauss, Johann II. 1825-1899. Son of Johann I.
  • Strauss, Joseph. 1827-1870. Son of Johann I.
  • Strauss, Eduard. 1835-1916. Son of Johann I.
  • Strauss, Johann III. 1866-1939. Son of Eduard.
    • Of these, the most prolific composer was Johann II.
• Strauss, Richard Georg. 1864-1949. The composer of operas, songs, and tone-poems. No relation to the Viennese family.
• Straus, Oscar. 1870-? . The composer of light operas. (note spelling of his name).

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Revised 18th June 2007