MUG'04: Plans / Future Directions

Plans / Futures / Projects

Jack Delany

DAYLIGHT Chemical Information Systems, Inc. Mission Viejo, CA USA

Daycart / Oracle Developments:

Distribution of commercial databases in Oracle.
- ACD
- WDI
- WOMBAT
- Spresi
- + Others...
10g.
Basic support is simple. Solaris 64-bit and Linux x86 are available from Oracle; we've done preliminary validation of 4.83. We'll evaluate the "grid" functionality and see where we might take advantage of the new features.
Internationalization
Oracle supports numerous character sets and localizations within the database. We will be able to support any character sets within the database which are supersets of ASCII. This includes the common European character sets, the major Unicode versions, etc.
Performing reactions in Daycart.
Complex functionality: multiple inputs and outputs. Simple functional interface possible but maybe not ideal. Oracle 9iR2 provides other paradigms (row source, aggregate functionality) that might be more appropriate.
Optimizer; better statistics, user-tuneable?
Version 4.83 includes a new optimizer package (included in parallel with the default optimizer) which gives access to our generated statistics and the ability to scale the statistics. Provided that this is demonstrated as useful, it will become the default in 4.9.
Partitioned tables, indexes.
With 9i, Oracle supports domain indexes on range partitioned tables. Partitioning is simply the use of multiple subtables to make up a single logical table. Range partitioning means that the subtables are divided by a series of range values within one of the columns in the table.
Additional similarity searches.
All of them! With user_similarity() we can support arbitrary similarity computations.
Basic 3D data handling, searching.
Molecular formula index & searches.

Release Schedule:

The current release is 4.83. It is a patch release of 4.81, and includes bug fixes and new features. We forsee no additional 4.8x patch releases on UNIX, however the Windows Toolkit/Daycart release (called 4.83 or 4.84) will be released. The next major release on all platforms will be late 2004.

Current Supported Platforms:

Solaris - 7, 8, 9; both 32- and 64-bit
Toolkits, Applications, Servers, Daycart.
SGI - Irix 6.4, 6.5; both 32- and 64-bit
Toolkits, Applications, Servers.
Linux - RH7.1-3, 8, 9, 2.1, 3.
Toolkits, Applications, Servers, Daycart.
Windows - 2000 Professional, XP (beta release)
Toolkits & Daycart
Mac - 10.2, 10.3 (32 bit)
Toolkits, applications, servers (no X)
Oracle - 8i, 9i, 9iR2

Projects, 4.9 Items:

General:
- Discontinuing support for some tools:
  - Remote toolkit
  - Monomer toolkit
  - Monomer database capabilities
  - Java Grins
- Daliserver (serve licenses over the network)
- PC Toolkit / Daycart for Windows
More depiction work:
- Templates
- Hydrogen handling - dt_isohydro() bad!
Additional daycgi replacements:
- Replacement db-specific applications (acd, wdi, medchem)
- General Thor query/viewer
- General Merlin query/viewer
Thor / Merlin:
- Multithreading Merlinserver
- Additional search capabilities
Toolkits / Tools:
- Conversion toolkit
- Multithreading in toolkits
- New clustering methods
- SMILES/SMARTS/SMIRKS unification
  - Hydrogen handling
  - DB stereo
  - New language features

4.9 Platform Support:

Dropping Irix 6.4, RedHat 7.1 - 9, Oracle 8i, 9i.
Solaris - 7(?), 8, 9, 10(?); both 32- and 64-bit
Toolkits, Applications, Servers, Daycart.
SGI - Irix 6.5; both 32- and 64-bit
Toolkits, Applications, Servers.
Linux - RH ES2.1, 3. Fedora(?)
Toolkits, Applications, Servers, Daycart.
Windows - 2000 Professional, XP, 2003 Server
Toolkits & Daycart
Mac - 10.2(?), 10.3 (64-bit ?)
Toolkits, applications, servers (X ?)
Oracle - 9iR2, 10g

Platform Survey

IRIX Migrations:
- ~50% to x86
- ~25% to Sparc
- ~25% to SGI/Altix (IA64)
AMD64 vs Itanium2: No clear direction yet
Solaris: Generally sticking with it
x86 Solaris not of much interest
Linux: Most say they're going to ES3, some are (for now), planning to go to RH9, a few are going with Fedora.