Accelrys’ applications make extensive use of the toolkit. This session will show how to gain access to this functionality and provide examples of how to: configure Draw’s UI to remove capabilities that are not needed in a workflow, for example remove reaction and graphics features in a structure search application; add new functionality to Draw from Pipeline Pilot protocols, for example in a bioavailability chart; and incorporate chemical functionality into .NET and web applications. Web applications can use Draw itself if they are delivered through Internet Explorer or Accelrys JDraw for more general deployment. The new Draw Portable Edition extends the user base to CRO’s who may not have access to a local installation of Accelrys Draw. These capabilities are field tested in Accelrys’ own applications and examples will include Isentris, Symyx Notebook, Accelrys Chemical Registration, and Pipeline Pilot protocols.

1. (ATS4-DEV01) Accelrys Draw Enterprise Edition is more than
an end user application; it is a rich toolkit for developers
Keith T Taylor PhD
Advisory Product Manager, Chemistry Foundation
keith.taylor@accelrys.com

2. The information on the roadmap and future software development efforts are
intended to outline general product direction and should not be relied on in making
a purchasing decision.

3. Accelrys Draw Editions
• Enterprise Edition • Standalone Edition
– Standalone application – Standalone Application
– Portable Edition – No development access
– .NET components • Can use prebuilt addins
– Developer documentation – Click-through license
– Developer examples
• Academic Edition
– JDraw
– Standalone Application
– Requires formal license
– No development access
• Can use prebuilt addins
– For personal and academic use
only
– Click-through license

4. Accelrys Draw Enterprise Edition
• A complete structure and reaction drawing
application
Draw
EE/PE
• A set of .NET components that add structure drawing
and rendering capabilities to applications
– Draw structures and reactions
– Render structures and reactions Components
– Render image from structure or reaction (Isentris)
• Portable edition
– Add functionality to an application without requiring a
Draw installation
• [JDraw separate applet for web browsers]
JDraw

5. Accessing the developer docs and examples
• During installation select Developer User
• Docs and Examples are installed under Accelrys
Draw directory

6. Configuring Accelrys Draw
• Out of the Box: Accelrys Draw has a built in set of defaults
– See the Settings Menu
• These can be overridden by external XML configuration files
– Point to external resources, for example custom PTable
– Add new menu items and settings
– Hide menu items and settings
• Requires a Draw installation on user’s PC for Draw to be an OLE server
– Allows double-click to edit events
• Portable Edition allows self contained application to be produced that does not need a Draw
installation on user’s PC
– But is not an OLE server
– Double-click to edit does not work
– Copy and paste works

7. User Scenarios
• Draw EE
– Draw is the standard editor
– All users of the application have Draw installed
– My application requires double-click to edit functionality
• Draw Portable Edition
– Draw is not installed on user’s PC
• User is a CRO
– I need user to provide me with structures that match my business rules
• Appearance and representation standards
– Copy and paste or load from file are sufficient for the job

8. Levels of customization (1)
• Out of the Box: Accelrys Draw has a built in set of defaults
– See the Settings Menu
• Personal Settings
– User changes some of the values
• Use for current session
• Save and persist
• Save versions for different uses
– Load saved versions

9. Levels of customization (2)
• Administrator options
– Set default settings
• User can modify
– Hide settings
• User cannot modify
– Company ensures that corporate defaults are always used
• Example: Stereochemistry conventions

10. Standardizing Settings
• Most frequently customized
– Standard bond length
– Atom label font size
– Stereochemistry
• Style
• Labels
– Prevent access to internet
– Enable access to internal web services
• Configure Accelrys Draw’s XML files
– Hide settings that have mandatory values
• Rebuild installer with modified XML files

11. AccelrysDrawMoleculeOnly-net
• Example ships with Accelrys Draw

12. Hide Settings

13. Using the Modified Version
• Command line
– "C:Program Files (x86)AccelrysAccelrys Draw 4.1AccelrysDraw.exe" "C:Program Files (x86)AccelrysAccelrys Draw
4.1XmlConfigMoleculeOnlyAccelrysDrawMoleculeOnly-net.xml"
• Configure the Accelrys Draw Icon
"C:Program Files (x86)AccelrysAccelrys Draw 4.1AccelrysDraw.exe"
"C:Program Files (x86)AccelrysAccelrys Draw
4.1XmlConfigMoleculeOnlyAccelrysDrawMoleculeOnly-net.xml"

14. Modified Menu Options
Molecules Only
Molecules and Reactions

15. 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.

16. Extend Functionality with AddIns
• AddIns:
– Self contained programs that take input from
Draw and pass results back to Draw canvas
• Example AddIns
– Copy As
– Paste As
– Radar Chart
• Can Link to Pipeline Pilot
– Enumerate stereoisomers
– Enumerate Markush structure
– Generate SDfile
– SDF Viewer
– SDF Checker
– Search ChemSpider
– Search ChEBI
– Reaction Stoichiometry
– ACD/Labs calculators

17. Example Renderer and Editor Components
• Isentris

18. Example: Custom PTable
• Copy PTable directory from Examples folder to XMLConfiguration folder
Backup then Edit AccelrysDraw-net.xml in AccelrysDraw 4.1 folder
• Add reference to external PTable
<mdldraw width="950" height="700" name="Accelrys Draw 4.1">
<module class="MDL.Draw.Modules.Editor.EditorModule">
<mdldraw width="950" height="700" name="Accelrys Draw 4.1">
<module class="MDL.Draw.Modules.Editor.EditorModule" ptable="C:Program Files (x86)AccelrysAccelrys
Draw 4.1XmlConfigPtableMyPtable.txt">
• Double-click on CustomPTableExample.bat file
• Draw starts with custom PTable defined by MyPTable.txt

19. Example: Custom PTable
MyPTable.txt

20. Example: Renditors in Internet Explorer

21. Example: Accelrys JDraw
Embed in page Open new window
http://accelrys.com/products/informatics/cheminformatics/draw/jdraw-demo.html

22. Demo

23. Summary
• Accelrys Draw offers many levels of configuration and customization
• .NET components enable functionality to be added to applications maintaining
compatibility with Draw
• The Portable Edition extends the scope of applications
• Accelrys JDraw covers small molecule applications in web browsers
• [Related Tech Summit Sessions (Current or previous)]