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May 17th, 2017: JChem PostgreSQL Cartridge 2.8

Improvements

  • Changing MapDB backend to MVStore approximately doubles the speed of the CREATE INDEX processes. 

Bugfixes

  • Similarity search did not always return hits in the order of similarity.

  • Molfiles with sgroups embedded in SRU groups were not handled.
  • Missing hits could have been experienced in tautomer duplicate search in case of InChi files.
  • jchem-psql service could crash if erroneous query structure was applied in a query.
  • Service jchem-psql stop did not work on some new Ubuntu versions.

Known issue

  • The size of the index files under /var/lib/jchem-psql/store/ have been hugely increased.

March 10th, 2017: JChem PostgreSQL Cartridge 2.7

Improvements

  • Performance of select statements containing conditions for several rows or tables and including substructure search is improved by up to 20 times. Documentation

Bugfixes

  • Missing hits could have been experienced in tautomer duplicate search in the case of molecules with aromatic rings.

February 1st, 2017: JChem PostgreSQL Cartridge 2.6

Improvements

  • Quick relevance sorting of substructure search hits is provided by using a new chemical indextype SORTEDCHEMINDEX. Documentation

Bugfixes

  • Querying with R-group structures did not work without Markush Enumeration license.

November 7th, 2016: JChem PostgreSQL Cartridge 2.5

Improvements

  • New method providing fast similarity search has been implemented. Documentation

Bugfixes

  • Molecules with small rings containing double bonds could miss duplicates when duplicate search was performed.
  • Tautomer duplicate search could result false negative hits.

August 30th, 2016: JChem PostgreSQL Cartridge 2.4

Improvements

  • Speed of insert into indexed table has been increased.

Bugfixes

  • Index creation threw exception in case of molecules having deuterium atom.
  • Tautomer duplicate search could result false positive hits.

August 2nd, 2016: JChem PostgreSQL Cartridge 2.3

Improvements

  • Reaction search is supported from now on. Documentation
  • Searching structures containing rings is sped-up.

June 28th, 2016: JChem PostgreSQL Cartridge 2.2

Improvements

  • JChem PostgreSQL Cartridge is supported on a distributed PostgreSQL Citus database. Documentation

Bugfixes

  • Duplicate search could result failing hits in tables indexed with chemindex.
  • Misleading warning: WARNING: molecule_ops.cpp:205 Cost estimation values were not calculated has been fixed.

June 20th, 2016: JChem PostgreSQL Cartridge 2.1

Improvements

  • PostgreSQL 9.5 is the only supported PostgeSQL version from now on. PostgreSQL 9.4 is only supported in JChem PostgreSQL Cartridge versions up to 2.0. Documentation

Bugfixes

  • Tetrahedral stereo properties were incorrectly evaluated in case of structures where a substituent on the chiral center - e.g., on phosphorus -  was connected by double bond.

May 26th, 2016: JChem PostgreSQL Cartridge 2.0

Improvements

  • Searches with joined queries and with limit <n> conditions has been improved due to cost estimation and function mode search enhancements.
  • Limitation of the number of jchem-psql service sessions is configurable by the administrator. Documentation

Bugfixes

  • Searches combining more than three SELECT statements with logical operators could run into dead lock state.
  • Relevance calculation threw exception in case of polymer and query structures.
  • Relevance calculation could throw license exception even if the postgresql license was present.
  • Custom standardizer.xml applied in type definition generated exception when more than one molecules were inserted in one statement.

February 10th, 2016: JChem PostgreSQL Cartridge 1.8

Improvements

October 20th, 2015: JChem PostgreSQL Cartridge 1.7

Improvements

  • Speed of searches - compared to version 1.6 - has been increased.

Bugfixes

  • Specified requirement regarding glibc version for running JChem PostgreSQL Cartridge is canceled.

October 7th, 2015: JChem PostgreSQL Cartridge 1.6

Improvements

  • From now on, search engine in JChem PostgreSQL Cartridge works on vague bond level half. Previously, it worked on vague bond level 0.

Known issue

  • glibc version 2.14 is needed to run JChem PostgreSQL Cartridge.

Bugfixes

  • Tautomer substructure search could result false negative hits in case of aromatic structures.
  • Index entries were overridden by each other in some cases resulting loss of hits. 

August 14th, 2015: JChem PostgreSQL Cartridge 1.5 (version withdrawn)

July 27th, 2015: JChem PostgreSQL Cartridge 1.4

Improvements

  • The use of chemical terms is implemented. Documentation
  • The performance of searching with combined queries can be tuned by calibration. Documentation
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