The current release is 4.83. It is a patch release of 4.81, and includes bug fixes and new features. 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:
Tautomer enumeration capabilities are added to the property package; wrapper for Daycart via program objects.
Supported across our platforms. We'll evaluate the "grid" functionality and see where we might take advantage of the new features in later releases.
Oracle supports numerous character sets 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.
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.
|Item||Time, np||Time, 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|
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
Complex functionality: multiple inputs and outputs. Simple functional interface initially, but maybe not ideal. Oracle 9iR2 provides other paradigms (row source, aggregate functionality) that might be more powerful.
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. It becomes the default in 4.9.
A restructuring of the object heirarchy of the toolkit will allow us to provide an underlying graph object.
A unification of the EZ stereo representation with atom-based stereo is proposed. This will allow better specification of multiple conjugated EZ centers and also allows more robust specification of relative stereochemistry.
There will be another level of components within a molecule and reaction object which will allow easier handling of complex mixtures.
A general mechanism for attaching data to the atoms/bonds of a molecule or reaction in the SMILES language is propsed. Although this is not necessarily a user-level feature, it will allow more efficient interchange of structures and data between applications.