ACD/Labs Add-in for ISIS/Base/Host

Technical Information

Mode 1: "Step into ACD/Labs"
Mode 2: "To and from ACD/Labs"
Increased Flexibility for Handling Spectra Within ISIS/Base

Mode 1: "Step into ACD/Labs"

In this mode, the Add-in can start any of the installed executable ACD/Labs programs with automatic transfer of the created molfile into the selected ACD/Labs program. After the ACD/Labs program completes its calculations for the molecule, you can continue working with the calculated data in the ACD/Labs interface. To finish your work, close the ACD/Labs program window. All of the events that occurred during the work session will have no effect on the ISIS database.

You may run any of the following installed ACD/Labs programs from the ISIS/Base interface:

• ACD/CNMR or ACD/CNMR DB
• ACD/HNMR or ACD/HNMR DB
• ACD/2D NMR
• ACD/Name
• ACD/pK_a
• ACD/LogP
• ACD/LogD
• ACD/Solubility
• ACD/Boiling Point
• ACD/3D Viewer
• ACD/ChemSketch

Mode 2: "To and from ACD/Labs"

With this mode, the ACD/Labs Add-in for ISIS/Base transfers the created molfile into ACD/Labs prediction libraries, which process the molecular structure and return the calculated results back to ISIS/Base, therefore enabling two-way communication. The data returned are represented in active ISIS form and may be updated (optionally) to the database, remote or local.

To enable this mode, links to ACD/Labs predictive software should be created in the ISIS database. These links contain information about the chemical and/or spectroscopic properties to be calculated, the "source" database field containing molecules, the mode and options of calculation, and optionally the "destination" database fields to store the calculated data.

The Add-in provides you with easy-to-use ACD/Labs Link Manager and ACD/Labs Wizard tools, which allow the ISIS user to manage links to ACD/Labs prediction modules.

After the required information for populating the ISIS database is gathered, the ACD/Labs Wizard automatically creates all form objects, which are necessary to calculate properties and display calculated data. Once the links have been set up, inserting the ACD/Labs prediction results into ISIS/Base is straightforward and seamless: simply select one of the linked form objects and start the calculation.

Increased Flexibility for Handling Spectra Within ISIS/Base

"To and from ACD/Labs" mode also allows you to manipulate and manage experimental spectral and chromatographic data. ACD/SpecManager for ISIS is an application that provides the necessary tools to perform these tasks within ISIS/Base. You can easily create a link between structures in the database and the raw spectral data located either locally or remotely. Using ACD/SpecManager macros, raw data can be processed automatically and spectra results can be displayed and stored in ISIS/Base.