(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

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.

• Enterprise Edition – Standalone application

– Portable Edition

– .NET components

– Developer documentation

– Developer examples

– JDraw

– Requires formal license

Accelrys Draw Editions

• Standalone Edition – Standalone Application

– No development access

• Can use prebuilt addins

– Click-through license

• Academic Edition – Standalone Application

– No development access

• Can use prebuilt addins

– For personal and academic use only

– Click-through license

• A complete structure and reaction drawing application

• A set of .NET components that add structure drawing and rendering capabilities to applications – Draw structures and reactions – Render structures and reactions – Render image from structure or reaction

• Portable edition

– Add functionality to an application without requiring a Draw installation

• [JDraw separate applet for web browsers]

Accelrys Draw Enterprise Edition

Components (Isentris)

Draw EE/PE

JDraw

• During installation select Developer User

• Docs and Examples are installed under Accelrys Draw directory

Accessing the developer docs and examples

• 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

Configuring Accelrys Draw

• 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

User Scenarios

• 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

Levels of customization (1)

• Administrator options

– Set default settings • User can modify

– Hide settings • User cannot modify

– Company ensures that corporate defaults are always used • Example: Stereochemistry conventions

Levels of customization (2)

• 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

Standardizing Settings

• Example ships with Accelrys Draw

AccelrysDrawMoleculeOnly-net

Hide Settings

• Command line – "C:\Program Files (x86)\Accelrys\Accelrys Draw 4.1\AccelrysDraw.exe" "C:\Program Files (x86)\Accelrys\Accelrys Draw

4.1\XmlConfig\MoleculeOnly\AccelrysDrawMoleculeOnly-net.xml"

• Configure the Accelrys Draw Icon

Using the Modified Version

"C:\Program Files (x86)\Accelrys\Accelrys Draw 4.1\AccelrysDraw.exe" "C:\Program Files (x86)\Accelrys\Accelrys Draw 4.1\XmlConfig\MoleculeOnly\AccelrysDrawMoleculeOnly-net.xml"

Modified Menu Options

Molecules Only Molecules and Reactions

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.

Accelrys Draw Add-ins

• 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

Extend Functionality with AddIns

• Isentris

Example Renderer and Editor Components

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

• Double-click on CustomPTableExample.bat file

• Draw starts with custom PTable defined by MyPTable.txt

<mdldraw width="950" height="700" name="Accelrys Draw 4.1"> <module class="MDL.Draw.Modules.Editor.EditorModule" ptable="C:\Program Files (x86)\Accelrys\Accelrys Draw 4.1\XmlConfig\Ptable\MyPtable.txt">

<mdldraw width="950" height="700" name="Accelrys Draw 4.1"> <module class="MDL.Draw.Modules.Editor.EditorModule">

Example: Custom PTable MyPTable.txt

Example: Renditors in Internet Explorer

Example: Accelrys JDraw

http://accelrys.com/products/informatics/cheminformatics/draw/jdraw-demo.html

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Demo

• 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)]

Summary