Plans / Futures / Projects

Jack Delany

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

Release Schedule:

The current production release is 4.83. There is an additional Daycart download which adds support for 10g, and international charactersets (daycart483e1.tar.gz). We have no plans for further 4.8x patch releases, but would provide them if needed to support older customer platforms.

4.9 Platform Support:

4.9 Items:

General Toolkits / Tools:

Daycart / Oracle Developments:

  • 10g.

    Supported across our platforms. Provides better integration of CLOB datatypes, more parallelization. We'll evaluate the "grid" functionality and see where we might take advantage of the new features in later releases.

  • Internationalization

    Oracle supports numerous character sets (257) and locales within the database. We now support any character sets within the database which are supersets of ASCII. This includes the common European character sets, the major Unicode versions, etc (120).

  • 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.

    ItemTime, npTime, part
    Graph Index Create 162.0 159.0
    Search: graph(smi, 'c1ccccc1') = 1 0.21 0.06
    Graph insert 500 rows 1.10 1.05
    Graph delete 500 rows 0.99 0.64
    Blob Index Create 19.7 20.1
    Search: contains(smi, 'Nc1ccccc1O') = 1 1.17 1.19
    Blob insert 500 rows 52.4 19.2
    Blob delete 500 rows 315.2 50.3
    np - 126705 structures; single non-partitioned table
    part - 126705 structures; two partitions, 119K+7705

  • Additional similarity searches.

    The new similarity() function and index-based search supports arbitrary similarity computations.

     ... tanimoto(smi, 'c1ccccc1') > 0.9
     ... similarity(smi, 'c1ccccc1', 'TANIMOTO') > 0.9
     ... similarity(smi, 'c1ccccc1', 'c/(a+b+c)') > 0.9

  • Performing reactions in Daycart.

    Complex functionality: multiple inputs and outputs. Simple functional interface. Oracle 9iR2 provides other paradigms (row source, aggregate functionality) that might be more powerful later.

  • Optimizer; better user-tuneable statistics

    A new optimizer package gives access to our generated statistics and the ability to scale the statistics.

  • smi2pmw(), high-precision molecular weight, based on IUPAC2001 values.

  • ddpackage spec unwrapped.

  • abillity to get error queue info: ddpackage.fgeterrors().

  • Memory use questions resolved.


    Replacement database-specific applications (CARD-based)

    Thor / Merlin improvements

    SMILES/SMARTS/SMIRKS unification - Version 5

    We're starting to create the design for SMILES5; the work is very preliminary and we've been discussing, both internally and with customers, the needs.