JChem Examples

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

• 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.
• An ASP.NET example (implemented in C#) for searching, inserting and modifying compounds using JChem with JNBridge can be found under "examples\ChemAxon.NET\ASP.NET". See the example documentation 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: Readme.txt
• Downloadable code examples: CustomMolComparators.zip