(ATS4-DEV09) Visualizing SmartLab Data Using the Accelrys Enterprise

Platform Andrei Caracoti

Senior Manager, Technical Marketing

andrei.caracoti@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.

• Introduction

• SmartLab Reports

• Querying SmartLab Data

• Interactive Reporting in Pipeline Pilot

• Demo

• Conclusions

Agenda

The Architecture of an Interactive Report

Web Port

AEP

Query Service

SmartLab Database

Notebook Analytics Tab

SharePoint

IDS

Pipeline Pilot Client

ODBC/JDBC

Querying SmartLab Data

• Querying data from AEP is possible using two techniques:

– Direct SQL queries using the SQL components.

– Queries using the new Accelrys Query Service (AQS) and the SmartLab integrated data source (IDS).

• Choosing one or another depends on the needs of the end user and the complexity of the application.

SQL Components

• SQL components in AEP rely on an ODBC/JDBC connection to the database.

• They execute complex SQL queries and allow for mapping values on incoming data records to query arguments.

• Select components shown below. Other components exist that support insert, update and delete operations.

Accelrys Query Service

• AQS is the new query engine in Pipeline Pilot. • Based on the Isentris Data Source Service, but with no

dependency on any other Isentris components. • Available as a RESTful interface and a set of Pipeline Pilot

components in PP 9.0. • Supports queries expressed in UQL as well as it own XML-

represented query language (PP 9.0). • Uses an IDS definition to abstract database complexity. For more information see:

(ATS4-DEV02) Accelrys Query Service: Technology and Tools (ATS4-DEV03) Accelrys Query Service: Apps and Examples

Accelrys Query Service Components

• Comprehensive set of components available that make most of the RESTful API functionality available to protocol developers.

• Can be used to run queries and retrieve results that can then be processed using the whole set of Pipeline Pilot components for analysis, manipulation, reporting.

• Easier to use than direct SQL because the queries are constructed against the IDS, which abstracts database complexity.

• Enable Pipeline Pilot developers who don’t have database schema knowledge to retrieve the information they desire.

9

Integrating Data Source (IDS)

Link relationships graphically

Attach calculators & web services

Dynamic data sources based on metadata & user selection

Publish to scientists

Pivot data on the fly

Pick the tables you want

Building Protocols in Pipeline Pilot

• Using either the SQL or the AQS components, SmartLab queries can be executed and data becomes accessible as Pipeline Pilot records.

• Any PP components can be used to manipulate the data, calculate properties or create visualizations.

• The reporting collection provides components that can generate interactive HTML reports or export the data in other formats (Excel, PDF, PowerPoint)

For more information see:

(ATS4-DEV05) Pipeline Pilot 9.0 Advanced Protocol Topics

Interactive Reporting in Pipeline Pilot

• Pipeline Pilot reporting collection provides powerful tools for building interactive dashboards: – Standard HTML form elements: text box, checkbox, drop-down, radio button

list. – Various charting components. – Data Connector component for connected visualizations. – Protocol links for drill-down from charts, tables and other reporting

elements. – Protocol Function component and Dynamic Data Container for AJAX

functionality. – JavaScript component for advanced interactivity.

For more information see:

(ATS4-PLAT07) Interactive Charts Revamped

Deployment

• Pipeline Pilot dashboards can be deployed and accessed in multiple ways: – Web Port – the Pipeline Pilot web client.

– Direct HTTP protocol links embedded in other web pages.

– Analytics tab in Symyx Notebook 6.6 (SP2 and later)

– SharePoint sites.

– New protocol REST API.

For more information see: (ATS4-DEV04) Protocols as RESTful Services and RESTful URL Routing

• SmartLab Reports • SmartLab IDS • Building a reporting protocol based on SmartLab data • Deploying the protocol

Demo

• Easily query and visualize SmartLab data using the Accelrys Enterprise Platform: – Create query forms. – Run queries against the SmartLab database. – Create powerful interactive visualizations using the AEP reporting collection.

• Additional Resources: – AQS help documentation. – Pipeline Pilot help (accessible via Pipeline Pilot Home Page). – Accelrys Community Forum.

• Other sessions that might be of interest:

(ATS4-DEV02) Accelrys Query Service: Technology and Tools (ATS4-DEV03) Accelrys Query Service: Apps and Examples (ATS4-DEV04) Protocols as RESTful Services and RESTful URL Routing (ATS4-DEV05) Pipeline Pilot 9.0 Advanced Protocol Topics (ATS4-PLAT07) Interactive Charts Revamped

Summary