JChem PostgreSQL Cartridge History of Changes

August 30th, 2016: JChem PostgreSQL Cartridge 2.4


  • Speed of insert into indexed table has been increased.


  • 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


  • Reaction search is supported from now on. Documentation

  • Searching structures containing rings is sped-up.

June 28th, 2016: JChem PostgreSQL Cartridge 2.2


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


  • 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


  • 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


  • 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


  • 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


  • 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


  • Relevance sorting possibility of the search hits is provided. Documentation

  • Collecting invalid molecules during sdf import and (cx)smiles/(cx)smarts import is available.

  • New function, is_valid_molecule, is introduced.

  • Memory size requirement of searches in big tables has been decreased, and further performance tuning possibilities are provided. Documentation

October 20th, 2015: JChem PostgreSQL Cartridge 1.7


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


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

October 7th, 2015: JChem PostgreSQL Cartridge 1.6


  • 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.


  • 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


  • The use of chemical terms is implemented. Documentation

  • The performance of searching with combined queries can be tuned by calibration. Documentation