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

See the availability of the option in further ChemAxon products: