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. 2010 Oct 21;39(Database issue):D1049–D1054. doi: 10.1093/nar/gkq969

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© The Author(s) 2010. Published by Oxford University Press.

This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/2.5), which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 1. — Three methods of fragmentation. The figure shows only the fragments which break no more than one of the rules of the rule-of-three. In the top panel, a compound is fragmented according to the linker rule, producing two fragments. The middle panel shows the same compound being fragmented according to the recap-rules, producing a total of four fragments. Here, two other generated fragments were excluded because they broke more than one rule (fragments not shown). The bottom panel shows the same compound being fragmented according to its rotatable bonds, producing a total of 39 fragments (only a subset is shown for clarity). Thirteen other fragments were excluded using the rule-of-three.