Attached data specific search options

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

Attached data matching behavior

Sets whether attached data should be used when comparing structures. The following options are available:

  • default (i): ignores attached data when checks matching;

  • general (g): if attached data is present in query, it must be present in target as well;

  • exact (e): existing attached data must match both in query and target.

MolSearch API
MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
searchOptions.setAttachedDataMatch
( SearchConstants.ATTACHED_DATA_MATCH_IGNORE / SearchConstants.ATTACHED_DATA_MATCH_GENERAL / SearchConstants.ATTACHED_DATA_MATCH_EXACT ); // ... MolSearch searcher = new MolSearch(); searcher.setSearchOptions(searchOptions);
 
Default value is SearchConstants.ATTACHED_DATA_MATCH_IGNORE (no attached data used).
JChemSearch API
JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
searchOptions.setAttachedDataMatch
( SearchConstants.ATTACHED_DATA_MATCH_IGNORE / SearchConstants.ATTACHED_DATA_MATCH_GENERAL / SearchConstants.ATTACHED_DATA_MATCH_EXACT ); // ... JChemSearch searcher = new JChemSearch(); searcher.setSearchOptions(searchOptions);
 
Default value is SearchConstants.ATTACHED_DATA_MATCH_IGNORE (no attached data used).
JChem Oracle Cartridge
Use the jc_compare operator with attachedDataMatch :i/g/e option.
jcsearch command line tool
--attachedDataMatch:i/g/e

Attached data prefixes to check

Sets the prefixes of the names of those data sgroups that will be used during structure comparison. The value is used only when attached data is not ignored.

MolSearch API
MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
searchOptions.setAttachedDataPrefixes ( <comma separated values of prefixes> );
// ...
MolSearch searcher = new MolSearch();
searcher.setSearchOptions(searchOptions);
 
Example: "weight,atomcount"
Default value is null (all data sgroups will be checked).
JChemSearch API
JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
searchOptions.setAttachedDataPrefixes( <comma separated values of prefixes> );
// ...
JChemSearch searcher = new JChemSearch();
searcher.setSearchOptions(searchOptions);
 
Example: "weight,atomcount"
Default value is null (all data sgroups will be checked).
JChem Oracle Cartridge
Use the jc_compare operator with attachedDataPrefixes :comma separated values of prefixes.
jcsearch command line tool
Use the following command line parameter:
 
--attachedDataPrefixes <comma separated values of prefixes>