Improvement

• JChem runs in Java 8 Environment from now on. Documentation

Bugfixes

• Known issue relating invalid SYS_* indexes on JCHEMPROPERTIES table has been fixed.

Known issues

• Upgrade of older versions than 17.24.0 can be executed only in two steps. 1st step: upgrade to 17.24.0 (or 17.25.0 or 17.26.0); 2nd step: upgrade to 17.29.0

Regeneration

Full regeneration is needed to use JChem 17.29.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.29.0.0

Known issues

• Invalid SYS_* indexes must be manually rebuilt on JCHEMPROPERTIES table.

• Upgrade of older versions than 17.24.0 can be executed only in two steps. 1st step: upgrade to 17.24.0 (or 17.25.0 or 17.26.0); 2nd step: upgrade to 17.28.0

Improvements

• The data type of the PROP_VALUE_EXT column in the JCHEMPROPERTIES table has been changed from LONG RAW to BLOB.

Known issues

• Invalid SYS_* indexes must be manually rebuilt on JCHEMPROPERTIES table.

• Upgrade of older versions than 17.24.0 can be executed only in two steps. 1st step: upgrade to 17.24.0 (or 17.25.0 or 17.26.0); 2nd step: upgrade to 17.27.0

Bugfixes

• maxResults and maxHitCount search parameters were not available in function mode.

Regeneration

Full regeneration is needed to use JChem 17.24.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.24.0.0

Regeneration

Full regeneration is needed to use JChem 17.23.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.23.0.0

Regeneration

Full regeneration is needed to use JChem 17.22.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.22.0.0

Regeneration

Regeneration of "Markush" type tables and indexes is needed to use JChem 17.21.0. Please, regenerate the "Markush" type JChem tables and indexes after upgrade. Their new table and index version is 17.21.0.0.

Regeneration

Full regeneration is needed to use JChem 17.14.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.14.0.0

Bugfixes

• Tautomer duplicate search missed hits in some rare cases. Versions 17.5.0 - 17.9.0 need manual regeneration in order to fix database searches influenced by this bug.

Improvements

• JChem Oracle Cartridge is supported on Oracle 12.2.

Bugfixes

• ORA-20003 error during calibration when scanresult.timeout is set.

Bugfixes

• The use of FilterQuery search option with FINE or more detailed logging failed with ArrayIndexOutOfBoundsException.

Improvements

• New version numbering system has been introduced. Blog

Regeneration

Full regeneration is needed to use JChem 17.5.0. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.5.0.1

Bugfixes

• Duplicate search could result missing hits directly after update of chemical structures in the table.

Bugfixes

• Double bond stereo was not always taken into account in tautomer duplicate search of molecules containing H atoms with stereo information.

• Tautomer duplicate search could give false negative results when valence property was present on an atom within the tautomer region.

Bugfixes

• DissimilarityMetric search parameter was not available in function mode.

Bugfixes

• Tautomer duplicate search, tautomer full structure and tautomer full fragment search in database could result missing hits.

Regeneration

Full regeneration is needed to use JChem 17.1.2. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 17.1.2.0

Regeneration

Full regeneration is needed to use JChem 16.12.19. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.12.19.0

Improvements

• Speed of search has been increased by improving the selectivity in the screening search phase, especially in case of query structures with Generic query atoms or with Any bonds

Regeneration

Full regeneration is needed to use JChem 16.12.5. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.12.5.0

Bugfixes

• Index creation froze for molecules containing extreme number of rings.

Bugfixes

• Similarity search for reactions returned false results.

Regeneration

Full regeneration is needed to use JChem 16.9.26. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.9.26.0

Bugfixes

• Handling of task timer threads has been improved fixing occasional freezing of searches in big tables.

Bugfixes

• Wedge bonds were not always recognized within the rings causing missing hits in search.

Regeneration

Full regeneration is needed to use JChem 16.8.29. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.8.29.0

Bugfixes

• Windows service could not be upgraded.

• Name export through jc_molconvert could return unreadable characters if Oracle was not in unicode encoding.

• Reacting center query properties were not correctly persisted in the database.

Regeneration

Regeneration of "Query structures" and "Any structures" type JChem tables and indexes is needed to use JChem 16.8.1. Please, regenerate the "Query structures" and "Any structures" type JChem tables and indexes after upgrade. Their new table and index version is 16.8.1.0.

Regeneration

Full regeneration is needed to use JChem 16.7.4. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.7.4.0

Regeneration

Full regeneration is needed to use JChem 16.5.23. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.5.23.0.

Bugfixes

• Syn, anti, endo, exo information were calculated for ambiguous cases resulting inconsistent search results.

Regeneration

Full regeneration is needed to use JChem 16.5.16. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.5.9.0.

Bugfixes

• Equal keys in cache error has been fixed. Affected versions are from 15.5.11.

Bugfixes

• Indexing columns storing chemical structures in InChI format could have been frozen in case of incorrect structures.

Regeneration

Full regeneration is needed to use JChem 16.2.22. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 16.2.22.0.

Bugfixes

• The Known issues of version 16.2.1 has been fixed.

Known issues

• Some slowdown in indexing and in searches can be experienced.

• Tables must be reindexed if tautomer duplicate and tautomer full structures searches are planned to be executed.

Bugfixes

• In some cases, jc_evaluate_x operator handled reactions badly.

License handling

• JChem Oracle Cartridge and JChem Base licenses are separated.

Bugfixes

• Queries with some cartridge-only search options failed in function mode.

Bugfixes

• If system user did not grant CREATE ANY SYNONYM privilege to a custom user, any CREATE SYNONYM command had no effect, though no error messages were sent. No remote exceptions are hidden now, but a proper error message is produced.

Bugfixes

• Aromatic stereo bonds were not imported properly from SMARTS strings.

• tautomerSearch:is parameter of jc_compare operator did not work

Regeneration

Full regeneration is needed to use JChem 15.11.23. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 15.11.23.0.

Bugfixes

• jcSearchThreadsPerCall property in the jcart.properties file was only accepted in lowercase. Now both lowercase and camelCase properties are accepted.

Regeneration

Regeneration of "Reactions" type JChem tables and indexes is needed to use JChem 15.10.5. Please, regenerate the "Reactions" type JChem tables and indexes after upgrade. Their new table and index version is 15.10.5.0.

Regeneration

Regeneration of "Query structures" type JChem tables and indexes is needed to use JChem 15.9.28. Please, regenerate the "Query structures" type JChem tables and indexes after upgrade. Their new table and index version is 15.9.28.0.

Improvements

• The default value of the search option vague bond level is modified. Its new default is half. Documentation

Improvements

• Search speed up can be achieved in JChem index tables filled with numerous structures having small, stereo-configured rings. To attain this speed-up, ALTER INDEX <indexname> REBUILD must be executed.

Improvements

• Indexing of large molecules has been speed up.

Bugfixes

• Erroneous search results were obtained in some cases of chemical structures in cdx format because of incorrect character encoding.

Improvements

• Cardinality calculation has been improved in all search types except substructure.

Improvements

• New calibration procedure of JChem Oracle Cartridge costs - used by the Oracle Optimizer - is provided. Documentation

• UTF-8 encoding has been implemented instead of mixing ASCII and operating system default encoding.

Improvements

• Molecular descriptor caching can be switched on resulting in a 1-2 orders of magnitude speed-up of similarity search with molecular descriptors. Documentation

Bugfixes

• The known NullPointerException in reaction similarity search has been fixed.

Bugfixes

• The known slow-down in similarity search from previous week has been eliminated.

Known issues

• NullPointerException may be thrown in some cases of reaction similarity search.

Bugfixes

• The use of requireCommit:n parameter of jc_compare operator could produce false hit results.

Known issues

• Similarity search has a slow-down of about 50-60% compared to the previous releases.

Regeneration

Full regeneration is needed to use JChem 15.3.9. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 15.3.9.0.

Bugfixes

• CDXML query threw exception in cartridge.

Deprecations

• Deprecated user-defined functions in JChem Oracle Cartridge: jchem_core_pkg.send_user_func and jchem_blob_pkg.send_user_func. The same functionality can be achieved by chemical terms. Documentation

Regeneration

Full regeneration is needed to use JChem 15.3.2. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 15.3.2.0.

Bugfixe s

• jc_dissimilarity function threw 'ORA-29902: error in executing ODCIIndexStart() routine' caused by java.lang.NumberFormatException.

Regeneration

Full regeneration will be required in case of "Any structures" and "Query structures" type JChem tables and indexes after upgrade. Their new table version will be 14.10.20.0.

Regeneration

Full regeneration is needed in case of specific tables and indexes to use JChem 14.10.13. Please, regenerate "Any structures" and "Query structures" type JChem tables and indexes after upgrade.

Regeneration

Full table regeneration is needed to use JChem 14.9.1. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 14.9.1.0.

Bugfixe s

• Cache was not always reloaded after recreating table or index

New features and Improvement s

• Option productStandardizer has been removed from jc_react and jc_react4 operators.

New features and Improvement s

• Option method:a ofjc_react operator is deleted.

Regeneration

Full table regeneration is needed to use JChem 14.7.7. Please, regenerate all JChem tables and indexes after upgrade. The new table and index version is 14.7.7.0.

Oracle support

Oracle 10g is not supported hereafter.