New Features in IJC Q3 2019

JChem PostgreSQL Cartridge is now supported by IJC

JChem PostgreSQL Cartridge provides the 2nd generation JChem Base engine built with PostgreSQL interface. It adds chemical database management and search capabilities to PostgreSQL databases via the JChem-psql service. Among its advantages are high-speed chemical search and quick sorting of chemical structures by relevance. It offers the most used chemical search options like substructure search, full fragment (exact fragment) search, superstructure search and duplicate search. A comparison of JChem Engines is available here.

Performance comparison between JChem Base and PostgreSQL cartridge indicates that the PostgreSQL queries are executed faster. Performance varies greatly depending on the given query executed and its repetition. The speed difference is also influenced by the fact that the JChem Base entity caches structure fingerprints in Instant JChem’s memory, which is a time-consuming process. PostgreSQL cartridge search is done inside the database so the first and the second query don’t differ significantly in terms of speed. Further advantage of the PostgreSQL cartridge is less memory use, which was proven by measurements of memory usage after GC with the following results: JChem Base 450 MB, PostgreSQL 400 MB.

The test was provided by querying ChEMBL 25 database containing 1.8 million structures. The query was CdId > 0 and substructure search for Naphthalene with a result of 55 936 hits.

Setting of column width in a table widget and in a gridview

Column width in a table widget and width of a gridview column can be defined by setting of the requested width (in pixels) in the table widget customizer. It can be adjusted individually for each column or jointly for multiple columns.