JChem Search

  • Database examples
    1. An Ajax example for searching exporting, and printing compounds.
    2. An example for inserting and modifying compounds and performing searches over the Internet.
      The database contains the following structure tables:

      • editexample: For demonstrating update capabilities. This table is open to change by anyone, thus there is no guarantee that the names of compounds are appropriate. (Please check the “with all user defined fields” checkbox to see associated data fields)
      • nci: contains the public NCI database. The structures were imported from SMILES, the 2D coordinates are calculated runtime in the MarvinView applet.
        This table can also be searched for structural and pharmacophoric analogs using various dissimilarity metrics. Metrics were optimized for Dopamine D2 receptor.
      • reactions: Sample database table containing reactions generated by the Reactor software using virtual reactions from the ChemAxon Reaction Library.
      • markush: This database contains Markush structures for demonstrating JChem Markush search.
      • query: Contains query structures for demonstrating superstructure search with query table.

      See the installation instructions on how to set up this example on your own system.

    3. A simple example containing 250,251 3D structures from the NCI database. The 3D coordinates were generated by the Conformation Plugin of ChemAxon.
      See the installation instructions of this example.
  • Application examples
    1. Reactor example a JSP interface to ChemAxon’s Reactor.
    2. Substructure Search example
    3. Mol comparator example

Note:The source of the above examples is available in the installation package, and can be used as a base for your custom web applications.