tanimoto  ref_struct=<reference structure ID>  \
    [field_list=<comma/hyphen separated list | ALL; defaults to ALL>]  \
    [struct_list=<comma/hyphen separated list | ALL; defaults to ALL>]


The tanimoto keyword allows computing pairwise Tanimoto similarity between MIFs. The reference structure is chosen with the ref_struct parameter, while the list of structures to be compared to the former is provided with the struct_list parameter (which defaults to ALL). By default, all available fields are used for the comparison; alternatively, a field_list can be provided.


# the following command outputs a table with as many rows as available structures, and as many columns as available fields; in each cell the Tanimoto similarity between each structure and stucture 1 is reported for each field
tanimoto ref_struct=1

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February 26. 2018 09:47:58

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