Results of the Smiles Parsing

The following represents examples of the output from the smiles parser. Smiles strings are grabbed by the parser, and put into zmatrix form. The z-matrix file is then picked up by mopac2000, and optimized. The output geometry is then captured. The applet used to view the geometries is courtesy of my compatriot, Rick Muller.

Go ahead and grab any of the structures with the mouse pointer to see the full 3-D effect

Structures present

molecule name Smiles input Parser Output optimized structure
2-methylpentane CC(C)CCC
benzene c1ccccc1
carbondioxide O=C=O
cyclobutane no Smiles available
cyclohexane no Smiles available
cyclopentane no Smiles available
cyclopropane C1CC1
ethane CC
ethylpentane CC(CC)CCC
hexane CCCCCC
isobutane CC(C)C
isopentane CC(C)CC
methane C
methanol CO
napth c12ccccc1ccccc2
propane CCC