Instant JChem - current status and what's coming soon.

Tim Dudgeon

Solutions for Cheminformatics

Topics

• 10 things that best describe IJC

• Typical usage scenarios

• Developments, short and medium term

10 things that describe IJC

• Simple and flexible deployment

• Create and manage structure databases

• Import/export/merge/edit data

• Build tabular and form based reports

• Run combined structure and data searches

• Structure based predictions

• Manage relational data

• Sophisticated chemistry features

• Collaborate with others

• Extensible

1. Simple and flexible deployment

2. Create and manage structure databases

3. Import/export/merge/edit data

4. Build tabular and form based reports

5. Run combined structure and data searches

6. Structure based predictions

7. Manage relational data

8. Access sophisticated chemistry features

9. Collaborate with other users

10. Extensible

Typical usage scenarios

How customers are typically using IJC

1. Build your own database

• Create database and add tables from within IJC– Local DBs (“personal use”)– Oracle or MySQL DBs (“shared use”)

• Import data– Make SD file data accessible to you and others– Canonicalize (chemical business rules)

• Enter/Edit data

• Report data (Build forms, tables etc.)

• Search data

• Export data

2. Report from existing database

• Tables already exist in Oracle or MySQL

• Data typically accessed in read-only mode

• Tables and columns need to be “promoted” into IJC so that they can be used

• Administrator typically prepares data and forms for others to use

• DBA may have performed “magic” in the database – IJC will not understand all types of magic

• Reporting, searching and export features of IJC still apply

3. Share data between sites/organisation

• Allows sharing and collaboration between multiple sites or organisations– Shared database– Copy and distribute local databases

• Allows control over how data will be seen– No need to import data– No assumption about what software other party

has– Forms, formatting, queries, lists etc. can be pre-

defined

4. Customise

• Build your own extensions on top of the IJC APIs– Fill in the “missing bits”– Add functionality particular to your needs

• Let us know what you are doing!– You might be doing something useful to others– We might be able to help– We need to know what bits of IJC should be

extensible

IJC developments

short and medium term

IJC Server

• Coming later this year

• Provides 3-tier architecture

• Reduced memory and CPU requirement on client

• Faster startup time

Current client-server architecture

IJC clientsWin, Mac, Linux

DatabaseOracle or MySQL

JDBCJChemSearch

IJC Server architecture

IJC clients

DatabaseOracle or MySQL

ServerTomcat, JBoss, GlassFish…

Performs searching

JDBC

HTTP

Other clients

Web Services

JChemSearch

URL fields

• Images, HTML, documents

• Access as:– Static URL

– Dynamic URL

– DB column

• Display in form and grid view

• Allows:– Pulling in data from external

sources

– Handling new data types

– Drill out to external sites

Schema editor improvements

• Improved DB administration console– More complete– More logical– Data tree editor and schema editor merged to

single component– Easier to use

• Add support for additional database features– database views– calculations

Reactor integration

• Easy to use combichem library generation– Draw generic reaction or

select pre-defined reaction scheme

– Reactants come from IJC table

– Products written to IJC table

• ChemAxon reaction library– Defines reactivity and

selectivity rules etc.

– Currently 145 reactions (being extended)

Future releases

• Soon– Reactor– URL fields– Schema editor improvements

• Later this year– IJC server– Calculations– Fine grain security

For more on Instant JChem

• IJC product descriptionwww.chemaxon.com/product/ijc.html

• IJC Forumwww.chemaxon.com/forum/forum62.html

• Presentationwww.chemaxon.com/conf/Instant_JChem.ppt

• Launch/Downloadwww.chemaxon.com/instantjchem/ijc_latest/

Find out more

• Product descriptions & linkswww.chemaxon.com/products.html

• Forumwww.chemaxon.com/forum

• Presentations and posterswww.chemaxon.com/conf

• Download

www.chemaxon.com/download.html