JChem PostgreSQL Cartridge History of Changes
December 7th, 2017: JChem PostgreSQL Cartridge 3.0
Improvements
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PostgreSQL 10 is supported from now on.
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Parallel sequential scan mode is supported.
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Indexing speed has been increased.
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Log4j logging is implemented. Documentation
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New cache parameters are provided for performance tuning of searches. Documentation
Bugfixes
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Peptide sequence file format was not handled correctly in the searches. From now on the 3-letter peptide format works in searches.
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Duplicate search could be slow when the target structure contained charged hydrogen atom.
September 20th, 2017: JChem PostgreSQL Cartridge 2.10
Improvements
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Speedup when query contains 5-membered ring with ambiguous aromaticity.
Bugfixes
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Wrong fingerprints were used after copying columns from one molecule subtype to another.
June 9th, 2017: JChem PostgreSQL Cartridge 2.9
Bugfixes
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Similarity search did not always return hits in the order of similarity.
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Molfiles with sgroups embedded in SRU groups were not handled.
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Missing hits could have been experienced in tautomer duplicate search in case of InChi files.
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jchem-psql service could crash if erroneous query structure was applied in a query.
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Service jchem-psql stop did not work on some new Ubuntu versions.
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Known issue present in version 2.8 has been solved.
May 17th, 2017: JChem PostgreSQL Cartridge 2.8 (version withdrawn)
Improvements
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Changing MapDB backend to MVStore approximately doubles the speed of the CREATE INDEX processes.
Bugfixes
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Similarity search did not always return hits in the order of similarity.
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Molfiles with sgroups embedded in SRU groups were not handled.
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Missing hits could have been experienced in tautomer duplicate search in case of InChi files.
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jchem-psql service could crash if erroneous query structure was applied in a query.
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Service jchem-psql stop did not work on some new Ubuntu versions.
Known issue
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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
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Performance of select statements containing conditions for several rows or tables and including substructure search is improved by up to 20 times. Documentation
Bugfixes
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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
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Quick relevance sorting of substructure search hits is provided by using a new chemical indextype SORTEDCHEMINDEX. Documentation
Bugfixes
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Querying with R-group structures did not work without Markush Enumeration license.
November 7th, 2016: JChem PostgreSQL Cartridge 2.5
Improvements
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New method providing fast similarity search has been implemented. Documentation
Bugfixes
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Molecules with small rings containing double bonds could miss duplicates when duplicate search was performed.
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Tautomer duplicate search could result false negative hits.
August 30th, 2016: JChem PostgreSQL Cartridge 2.4
Improvements
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Speed of insert into indexed table has been increased.
Bugfixes
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Index creation threw exception in case of molecules having deuterium atom.
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Tautomer duplicate search could result false positive hits.
August 2nd, 2016: JChem PostgreSQL Cartridge 2.3
Improvements
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Reaction search is supported from now on. Documentation
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Searching structures containing rings is sped-up.
June 28th, 2016: JChem PostgreSQL Cartridge 2.2
Improvements
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JChem PostgreSQL Cartridge is supported on a distributed PostgreSQL Citus database. Documentation
Bugfixes
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Duplicate search could result failing hits in tables indexed with chemindex.
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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
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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
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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
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Searches with joined queries and with limit <n> conditions has been improved due to cost estimation and function mode search enhancements.
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Limitation of the number of jchem-psql service sessions is configurable by the administrator. Documentation
Bugfixes
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Searches combining more than three SELECT statements with logical operators could run into dead lock state.
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Relevance calculation threw exception in case of polymer and query structures.
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Relevance calculation could throw license exception even if the postgresql license was present.
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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
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Relevance sorting possibility of the search hits is provided. Documentation
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Collecting invalid molecules during sdf import and (cx)smiles/(cx)smarts import is available.
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New function, is_valid_molecule, is introduced.
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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
Improvements
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Speed of searches - compared to version 1.6 - has been increased.
Bugfixes
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Specified requirement regarding glibc version for running JChem PostgreSQL Cartridge is canceled.
October 7th, 2015: JChem PostgreSQL Cartridge 1.6
Improvements
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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
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glibc version 2.14 is needed to run JChem PostgreSQL Cartridge.
Bugfixes
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Tautomer substructure search could result false negative hits in case of aromatic structures.
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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
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The use of chemical terms is implemented. Documentation
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The performance of searching with combined queries can be tuned by calibration. Documentation