CurlySMILES encoding of multivalent groups

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:


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:

C{#}C{-}{-}C{=}

Propane-2,2-diyl-1-yliden-3-ylidyne

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Reference

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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Encoding of groups

Terminal groups
Groups with environment