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Accelrys Draw - Add-ins

Accelrys Draw's simple, programmable interface enables developers to create custom add-ins or actions and drop them in as tools, buttons, or menu items. Structure converters, calculators, and property predictors can be added and tailored to the needs of the individual or organization.

The sample software code accompanying this readme.txt file ("Sample Code") is Copyright © 2011, Accelrys Technologies, Inc., all rights reserved. Permission is hereby granted to licensed Accelrys Draw users ("Licensed Users"), to download, copy, and use the Sample Code, as an add-on to their licensed copy of Accelrys Draw only. In addition, Licensed Users may modify the Sample Code and redistribute it, provided the modified Sample Code is usable only with Accelrys Draw, and the readme.txt file accompanies the distribution. The Sample Code, and any and all modifications thereto, are provided at no fee and strictly as is, without warranty by, or liability to Accelrys, its licensors, affiliated companies, agents or contractors.

Note: Accelrys Draw Structure Resolver requires Accelrys Draw 3.3 or later, and Microsoft .NET Framework 3.5.

Download the Add-ins

Convert 2D to 3D

Minimize and render a 2D structure - This add-in takes the entire drawing canvas—or a selection—and submits it to Balloon, a no-fee third-party structure minimizer. You can then use Jmol or RasMol to visualize the minimized structure.

3D Visualizer - Send an existing minimized structure directly to Jmol or RasMol from within Accelrys Draw 3.1.

Balloon, Jmol and RasMol are available free of charge from their respective web sites.

Reaction Stoichiometry Calculator

This add in takes a reaction from Accelrys Draw and displays it in a stoichiometry table. The reaction is analyzed: items on the left of the arrow are assigned reactant roles and those on the right are assigned the role of product. If items are detected above and below the arrow, they are looked up in an included dictionary and if found they are assigned the role of reagent, catalyst, or solvent. The dictionary can be customized and extra entries added.

Two output options are provided. The table can be inserted into the Accelrys Draw page, and the entire page printed. Or it can be saved as an RTF file and printed via WordPad or Microsoft Word. The RTF document is also editable.

Bioavailablity (Rule of 5)

This add-in calculates a series of properties for the whole canvas or a selection using Accelrys Cheshire and plots them.

Isotopomer Distribution

This add-in predicts the molecular ion peaks for the whole canvas or a selection using Accelrys Cheshire and plots them.

Enumerate Stereoisomers

This add-in enumerates all the potential stereogenic centers in a structure and produces the set of possible absolute stereoisomers.

Enumerate Markush Structure

This add-in takes a Markush structure and enumerates it to all of the discrete structures that it contains. Variability can be defined either in terms of Rgroups using the Rgroup tool included with Accelrys Draw 3.1, or using generic Sgroups with attached data representing the repeat range.

Accelrys Draw Add-ins for ACD/Labs

These add-ins enable scientists to calculate molecular properties and assess spectroscopic parameters within MDL Draw. These add-ins are available upon request from ACD/Labs.

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