Parse a Smiles String

Please Enter a Smiles String


A smiles string is a compact description of a connection table. It is mainly useful for organic compounds, though inorganics can be described as well. The string utilizes the atomic symbols to show order. Atoms that appear next to each other are assumed to be bonded. Hydrogens are implicit in order to fill valences. e.g.

"C" is the smiles string for methane,

"O" is the smiles string for water

Bond orders greater than single can be shown using the symbols "=#" for double and triple bonds, resp.

E.g., carbon dioxide can be shown by O=C=O.

Branches off the main skeleton can be shown using parentheses. For example, 2-methyl butane is shown by taking the n-butane skeleton:

CCCC <= n-butane

and adding a branch after the second carbon:

CC(C)CC <= 2-methyl butane

*notes* multi-ring cyclics are not in great shape just yet; a structure is produced, but it is somewhat different from the optimal structure


Program: cgiParseSmiles
Copyright 2001 Peter Meulbroek and William Goddard MSC/Caltech, All rights reserved.