Chemical terms filter expression

Sets the chemical terms filter expression. For details of the expression syntax, see the Chemical Terms Evaluator Guide and its short reference. Use specific functions from the search context to refer to the query and the target molecules, the search hit array and its elements.

WARNING: You may need to purchase seperate licenses to apply this option depending on the Chemical Terms used (logp, logd, ...)

MolSearch API

        MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setChemTermsFilter              ( <chemical terms expression> );
        // ...
        MolSearch searcher = new MolSearch();
        searcher.setSearchOptions(searchOptions);

JChemSearch API

        JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setChemTermsFilter( <chemical terms expression> );
        // ...
        JChemSearch searcher = new JChemSearch();
        searcher.setSearchOptions(searchOptions);

JChem Oracle CartridgeUse the jc_compare operator ctFilter :chemical-terms-expression

Example: The following SQL query returns the number of the structures that contain at least one benzene ring and have logP values greater than 9:

SELECT count(*) FROM nci_10m WHERE jc_compare(structure, 'c1ccccc1', 'sep=! t:s!ctFilter:logp()>9') = 1

jcsearch command line tool

Use the following command line parameter:

-e "expression" / file name

or

--expression "expression" / file name

Java Server PagesOption can be set on Chemical Terms filter panel of Query page by selecting filter from the list or by typing the wanted chemical terms filter expression.

See the availability of the option in further ChemAxon products:

• InstantJChem

• JChem for Excel

• Plexus Suite

Ignore chemical terms evaluation error

MolSearch API

        MolSearchOptions searchOptions = new MolSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setIgnoreCTExceptions( true / false );
        // ...
        MolSearch searcher = new MolSearch();
        searcher.setSearchOptions(searchOptions);

Default value is false.

JChemSearch API

        JChemSearchOptions searchOptions = new JChemSearchOptions(SearchConstants.SUBSTRUCTURE);
        searchOptions.setIgnoreCTExceptions( true / false );
        // ...
        JChemSearch searcher = new JChemSearch();
        searcher.setSearchOptions(searchOptions);

Default value is false.

JChem Oracle CartridgeUse the jc_compare operator ignoreCTExcpetions:y/n

Default value is n.

jcsearch command line tool

Use the following command line parameter:

--ignoreCTExceptions:y/n

Default value is n.

Java Server PagesOption can be set on Query>advanced options tab by adding Additional Cartridge-style search option: ignoreCTExceptions:y/n

See the availability of the option in further ChemAxon products:

• InstantJChem

• JChem for Excel

• Plexus Suite