JChem Microservices History of Changes

May 22nd 2020: JChem Microservices 20.132.0

Improvements

  • Calculation module

    • Properties can be separately requested in Topology analyzer..

  • DB module

    • Standard reindex process does not work when upgrading from previous version to this version. The stored data must be exported and re-imported.

May 4th 2020: JChem Microservices 20.12.0

Improvements

  • DB module

    • Consideration of chiral flag can be set by com.chemaxon.zetor.types[n].stereoAssumption=RELATIVE in the application.properties file of jws-config and of jws-db.

April 16th 2020: JChem Microservices 20.11.0

Bugfixes

  • DB module

    • AIOBE could have been thrown in case of some standardizer configuration.

April 6th 2020: JChem Microservices 20.10.0

No changes.

March 23th 2020: JChem Microservices 20.9.0

No changes.

Long Term Supported Release - May 14th, 2020: JChem Microservices 20.8.2 (Fermium.2)

Long Term Supported Release - March 30th, 2020: JChem Microservices 20.8.1 (Fermium.1)

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.

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

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 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