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Fuzzy molecular formula

As the generation is formula-based, the molecular formula is required. A generalization also allows input of a fuzzy molecular formula, i.e. with intervals for multiplicities ... [Pg.181]

Definition (Fuzzy molecular formula) Let denote a set of chemical elements and... [Pg.181]

Where fine structure is present, this information can be used to define a more exact fuzzy formula for molecular formula candidate generation, significantly limiting the number of candidates. [Pg.375]

Considering a collection of functional groups of the same chemical formula but located in a series of different molecules, local similarity measures among these functional groups can be based on their fuzzy membership functions (for a discussion of local similarity measures see sections 5 and 6). These similarity measures provide clues for the similarities and differences in their reactivities, caused by the similarities and differences in their molecular environments. [Pg.191]

See other pages where Fuzzy molecular formula is mentioned: [Pg.9]    [Pg.181]    [Pg.518]    [Pg.9]    [Pg.181]    [Pg.518]    [Pg.53]    [Pg.4]    [Pg.4]    [Pg.629]    [Pg.245]    [Pg.439]   
See also in sourсe #XX -- [ Pg.181 ]



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