JChem Examples

Implementation examples can be found in the examples subdirectory of the jchem directory.

• An AJAX/Web Services example for searching, adding, editing, deleting, exporting, and printing compounds can be found in the Web Services download package. See the setup instructions for details.
• A JSP example for searching, inserting and modifying compounds can be found under "examples\db_search". See the setup instructions for details.
• An ASP example (implemented in Visual Basic Script) for searching, inserting and modifying compounds using JChem Cartridge can be found under "examples\cartridge\asp". See the setup instructions for details.

 

In the examples/bin subdirectory there are example scripts and batch files for

• pharmacophore screening
• reaction modelling
• metabolite generation
• fragmentation

Working examples:

• Standardizer
• Reactor
• Fragmenter (implements RECAP fragmentation)
• Virtual Screening (includes pharmacophore mapping, various molecular descriptors and optimization )

 

Custom comparing is enabled during search.

• Brief instructions for running examples.