Extension and Customization with HyperChem

HyperChem features two powerful tools that let you extend its functionality, build batch files, and customize the program: an extensive set of scripting commands, and the ability to communicate with other Windows programs via the Dynamic Data Exchange (DDE) standard protocol and the Windows Clipboard

Script Commands

A script command is a text instruction that tells HyperChem to carry out a task or requests information from HyperChem. A script is a text file containing a list of script commands, which are sent in sequence to HyperChem. The HyperChem documentation contains a full listing and description of more than 400 script commands.

Once a script file has been created, you can execute it from the HyperChem user interface, using the Script menu. Up to ten custom commands, complete with keyboard shortcuts, can appear on the Script menu. You can then simply click on a menu item to execute the appropriate script.

Scripts can be used in many ways to:

Carry out batch calculations.
Automate frequent tasks.
Set the visualization and computation options appropriate for different tasks.
Launch other programs from HyperChem.
Have HyperChem automatically read a particular file (called chem.scr) on startup to initialize your settings and carry out any task you always want executed upon start-up.
Ensure that a set of calculations is carried out with exactly the same settings in every case.

Dynamic Data Exchange and the Windows Clipboard

Windows programs can communicate by a well-defined protocol called Dynamic Data Exchange (DDE). HyperChem can also communicate using DDE, which means it can interact directly with other Windows applications. Among other things, DDE messages can send script commands to HyperChem from other applications. HyperChem can also exchange data with other Windows application through the Windows Clipboard, which allows you to copy images from HyperChem and paste them into other Windows programs.

Additionally, HyperChem provides a gateway to scientific databases such as the Brookhaven Protein Data Bank and to MDL Information Systems' ISIS database. Using the link between HyperChem and ISIS, you can build a 3D model from the data (with stereochemistry retained), perform calculations and modifications and then return the structure to the database.

HyperChem and Spreadsheets

You can write a macro in a Windows spreadsheet program that supports DDE (for example, Microsoft Excel) and bring spreadsheet capability to HyperChem. A macro can be used to:

Automatically carry out a set of calculations on a set of molecules and read the results into the spreadsheet for analysis and convenient organization of results.
Automatically carry out systematic searching of dihedral angles for stable conformations.
Carry out dynamics calculations and read the results into a spreadsheet for analysis.

HyperChem and Word Processors

Some word processors that run in Windows support DDE (for example, Microsoft Word). The combination of word processing tools and HyperChem visualization capabilities can greatly aid in the presentation of teaching and research materials. You can:

Place buttons in a document containing a lesson or tutorial that instruct HyperChem to carry out simulations illustrating the points you make in the text.
Cut and paste HyperChem images into documents.
Copy molecular dynamics plots into a Windows graphics programs to annotate them.
Paste numerical result into documents and update them automatically through dynamic data links as HyperChem produces new results.

Add-on Utilities and Programs for HyperChem

New intuitive and inexpensive software development tools, such as Microsoft Visual Basic, are rapidly reducing the work needed to create Windows programs. These tools help you construct programs that communicate with HyperChem and add to its functionality. The development of small utilities to carry out minor tasks as well as full-scale, add-on programs become much easier using these tools. The ChemPlus set of extensions for HyperChem are an example add-on programs that can greatly enhance the functionality of HyperChem.

Sharing HyperChem Add-ons

There is an electronic HyperChem discussion group on the Internet, so when you've built something that extends HyperChem capabilities, you can share it.

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