A multivalent group is a structural unit that is multiply bonded to other units. CurlySMILES encoding of such groups uses structural unit annotations as demonstrated for terminal groups. Each atom of a multivalent group that has an open bond is annotated in such a manner that the annotation reflects the type of the open bond connecting a group of interest to other groups. The following examples illustrate encoding of bivalent groups with two open single bonds:
load gif/propane123triyl.gif load gif/4pp2e15diyl.gif
C{-}C{-}C{-} C{-}C(CCC)C=CC{-}
Propane-1,2,3-triyl 4-Propylpent-2-ene-1,5-diyl
The following group is tetravalent with two open single bonds, one open double bond and one open triple bond:
load gif/p22d1y3y.gif
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A. Drefahl: CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures. J. Cheminf. 2011, 3:1;
doi: 10.1186/1758-2946-3-1.

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