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 regions).
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 regions).