Reaction specific search options

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

    Reaction search handling of unpaired maps

    Specifies option for matching unpaired (orphan or widow) atom maps to any atom. True, if in reaction search unpaired (orphan and widow) atom maps can match any atom map. MolSearch API

    
        MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setReactionUnpairedMapMatching( SearchConstants.REACTION_UNPAIRED_MAP_MATCHES_ALL /
                SearchConstants.REACTION_UNPAIRED_MATCHES_UNPAIRED_ONLY );
        // ...
        MolSearch searcher = new MolSearch();
        searcher.setSearchOptions(searchOptions);
 
Default value is SearchConstants.REACTION_UNPAIRED_MAP_MATCHES_ALL.

    JChemSearch API

    
        JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setReactionUnpairedMapMatching( SearchConstants.REACTION_UNPAIRED_MAP_MATCHES_ALL /
                SearchConstants.REACTION_UNPAIRED_MATCHES_UNPAIRED_ONLY );
        // ...
        JChemSearch searcher = new JChemSearch();
        searcher.setSearchOptions(searchOptions);
 
Default value is SearchConstants.REACTION_UNPAIRED_MAP_MATCHES_ALL.

    JChem Oracle Cartridge

    
Use the jc_compare operator with reactionUnpairedMap:all/unpairedOnly

    jcsearch command line tool

    
Use the following command line parameter:
--reactionUnpairedMap:all/unpairedOnly