JChem Microservices History of Changes

    September 17th 2020: JChem Microservices 20.8.5

    No changes.

    August 12th 2020: JChem Microservices 20.8.4

    No changes.

    March 13th 2020: JChem Microservices 20.8.3

    Bugfixes

    • DB module

      • Database export/import did not work.

    May 14th 2020: JChem Microservices 20.8.2

    No changes.

    March 30th 2020: JChem Microservices 20.8.1

    No changes.

    March 13th 2020: JChem Microservices 20.8.0

    Bugfixes

    • DB module

      • Duplicate search in tables of molecule type with tautomerHandlingMode = GENERIC parameter didn't find hits for some structures with tetrahedral stereo information.

    March 3rd 2020: JChem Microservices 20.7.0

    No changes.

    February 26th 2020: JChem Microservices 20.6.0

    Improvements

    • Calculation module

      • Atom count and isotope count is added to elemental analysis.

    Bugfixes

    • DB module

      • Non-polymer query was not found in polymer targets if it was matching on end groups.

    February 21st 2020: JChem Microservices 20.5.0

    No changes.

    February 7th 2020: JChem Microservices 20.4.0

    Bugfixes

    • DB module

      • Large structures with stereo configuration could be incorrectly handled.

    January 24th 2020: JChem Microservices 20.3.0

    Improvements

    • DB module

      • Searching with ignored tetrahedral stereo information has been introduced.

    January 21st 2020: JChem Microservices 20.2.0

    No changes.

    January 13th 2020: JChem Microservices 20.1.0

    Improvements

    • DB module

      • Technical improvements were made on the search process. Reindex is needed; see updateMode.

      • New endpoint /rest-v1/db/additional/upload added for importing molecule files.

    December 19th 2019: JChem Microservices 19.27.0

    No changes.

    December 12th 2019: JChem Microservices 19.26.0

    No changes.

    November 29th 2019: JChem Microservices 19.25.0

    Improvements

    • DB module

      • Duplicate search takes also higher order stereo information (like axial stereo information) into account.

    November 15th 2019: JChem Microservices 19.24.0

    No changes.

    November 8th 2019: JChem Microservices 19.23.0

    Improvements

    • New module - Structure Checker - has been implemented providing structure checker and fixer functionalities.

    October 21th 2019: JChem Microservices 19.22.0

    Improvements

    • DB module

      • Cache size decreased by 20%.

      • 15% import speed improvement.

      • 20-50% search speedup for frequent queries

    Bugfixes

    October 7th 2019: JChem Microservices 19.21.0

    Improvements

    • DB module

      • Memory need decreases in case of datasets with explicit Hydrogens.

    Bugfixes

    • DB module

      • Sometimes searches did not stop if search wall time limit was reached.

    September 18th 2019: JChem Microservices 19.20.0

    No changes.

    September 2nd 2019: JChem Microservices 19.19.0

    Improvements

    • DB module

      • Double bond stereo information can be ignored during substructure search.

    August 3rd, 2019: JChem Microservices 19.18.0

    No changes.

    July 16th, 2019: JChem Microservices 19.17.0

    No changes.

    July 4th, 2019: JChem Microservices 19.16.0

    No changes.

    June 27th, 2019: JChem Microservices 19.15.0

    Improvements

    • Default timeout is lowered to 30 seconds.

    June 24th, 2019: JChem Microservices 19.14.0

    No changes.

    June 17th, 2019: JChem Microservices 19.13.0

    No changes.

    June 3rd, 2019: JChem Microservices 19.12.0

    Improvements

    • DB module

      • New endpoint added: substructureHitCountEstimate

    May 21st, 2019: JChem Microservices 19.11.0

    Bugfixes

    • Config server was not visible in Eureka.

    • Calculations module

      • API provided superfluous fields for structure input.

    May 7th, 2019: JChem Microservices 19.10.0

    Improvements

    • Calculations module has been extended by

      • Batch calculations

    March 18th, 2019: JChem Microservices 19.8.0 (removed from the downloadables)

    No changes.

    Long Term Supported Release - July 30th, 2019: JChem Microservices 19.7.3 (Deuterium.3)

    Long Term Supported Release - June 3rd, 2019: JChem Microservices 19.7.2 (Deuterium.2)

    Long Term Supported Release - April 11th, 2019: JChem Microservices 19.7.1 (Deuterium.1)

    March 8th, 2019: JChem Microservices 19.7.0

    No changes.

    February 28th, 2019: JChem Microservices 19.6.0

    Improvements

    • New module - Markush (Markush Enumeration) - has been implemented.

    • Structure manipulation module has been extended by

      • Extractor

      • Fragmenter

      • Molecule cleaner

    Bugfixes

    • Substructure search returned NaN if similarity value was requested but could not be calculated. From now on, fingerprint bit distance is returned instead of similarity value.

    February 13th, 2019: JChem Microservices 19.4.0

    Improvements

    • Calculations module has been extended by

      • Topology analyser

      • Polar surface area

      • Major microspecies

    February 4th, 2019: JChem Microservices 19.3.0

    Improvements

    • Calculations module has been extended by

      • HBDA

      • logD

      • pKa distribution

      • Canonical tautomerization

      • Dominant tautomerization

    January 23rd, 2019: JChem Microservices 19.2.0

    No changes.

    January 11th, 2019: JChem Microservices 19.1.0

    Improvements

    • Calculations module has been extended by

      • Elemental analysis

      • HLB

      • Isoelectric point

      • logP

      • pKa

      • Solubitility

      • Stereoisomer

    December 14th, 2018: JChem Microservices 18.30.0

    Improvements.

    • New module - Calculations - has been implemented