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 clients Win, Mac, Linux Database Oracle or MySQL JDBC JChem Search

IJC Server architecture IJC clients Database Oracle or MySQL Server Tomcat, JBoss, GlassFish… Performs searching JDBC HTTP Other clients Web Services JChem Search

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

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