Tautomer specific search options

In this document the search options concerning tautomers are summarized and their usage is shown in different search interfaces.

Tautomer search

See detailed description of tautomer search here.

MolSearch API 

        MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setTautomerSearch( SearchConstants.TAUTOMER_SEARCH_DEFAULT /
                SearchConstants.TAUTOMER_SEARCH_ON / SearchConstants.TAUTOMER_SEARCH_OFF /
                SearchConstants.TAUTOMER_SEARCH_ON_IGNORE_TAUTOMERSTEREO );
        // ...
        MolSearch searcher = new MolSearch();
        searcher.setSearchOptions(searchOptions);

JChemSearch API 

        JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setTautomerSearch( SearchConstants.TAUTOMER_SEARCH_DEFAULT /
                SearchConstants.TAUTOMER_SEARCH_ON / SearchConstants.TAUTOMER_SEARCH_OFF /
                SearchConstants.TAUTOMER_SEARCH_ON_IGNORE_TAUTOMERSTEREO );
        // ...
        MolSearch searcher = new MolSearch();
        searcher.setSearchOptions(searchOptions);

JChem Oracle Cartridge

Use the jc_compare operator with tautomerSearch:d/y/n/is

  • d: (default) behavior is defined by the search context: tautomer search is turned on for duplicate searches in a tautomer duplicate database table; it is turned off in all other contexts

  • y: on;

  • n: off;

  • is: ignore tautomer stereo (tautomer search is turned on but stereo information is ignored in the tautomer regioms).

jcsearch command line tool

Use the following command line parameter:

--tautomerSearch:d/y/n/is

  • d: (default) behavior is defined by the search context: tautomer search is turned on for duplicate searches in a tautomer duplicate database table; it is turned off in all other contexts;

  • y: on;

  • n: off;

  • is: ignore tautomer stereo (tautomer search is turned on but stereo information is ignored in the tautomer regioms).

See the availability of the option in further ChemAxon products: