Set-up of Fragment Spaces

A popular way of creating fragment spaces is the retrosynthetic analysis of a compound set described in the context of Feature Trees in [9]. Here, the rules are used to break compounds into fragments at chemically meaningful positions and add the corresponding linker atoms. Fragmentation can be performed within relevant databases of drug-like chemical compounds such as the WDI, 

Here we describe in practical terms the necessary steps to set up such a tailored chemical fragment space. The chemistries for fragment assembly are 

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