cHemTS - Software

    May 23, 2023: Compliance Checker 23.7.0


    Software version: 23.7.0
    Build date: 2023-05-23
    JChem version: 23.7.0-6914 - History of changes
    Marvin JS version: 23.5.0 - History of changes
    Knowledge base version: 21.05.27.0

    Improvement:

    • Various vulnerabilities reported by Sonar and Mend have been eliminated.
    • A few changes on the user interface have been introduced involving the "Update the HS database" page and the main menu.

    Bugfix:

    • Empty xlsx report was generated when large molecules were checked or the Additional data column was present in the report template.

    April 17, 2023: Compliance Checker 23.5.0


    Software version: 23.5.0
    Build date: 2023-04-14
    JChem version: 23.5.0-6518 - History of changes
    Marvin JS version: 23.5.0 - History of changes
    Knowledge base version: 23.03.03.0

    Improvement:

    • Various vulnerabilities reported by Sonar and Mend have been eliminated.
    • A few minor changes on the user interface have been introduced.

    March 23, 2023: Compliance Checker 23.3.0


    Software version: 23.3.0
    Build date: 2023-03-23
    JChem version: 23.3.0-5807 - History of changes
    Marvin JS version: 22.19.0 - History of changes
    Knowledge base version: 23.03.03.0

    Note
    The new release makes some MongoDB optimizations by leveraging particular indices. This might cause some latency on UI or in API responses if you have large database with old MongoDB (older than 4.2) when the the new version is first used. Compliance Checker now requires at least MongoDB 5.0 but recommends to use latest MongoDB 6 version.

    cHemTS is now compatible with Java 17 runtime. The minimum required Java version is still at lest Java 11 so upgrading to Java 17 is not needed.

    Improvement:

    • The classification options has been ordered alphabetically on the UI
    • The flickering during report generation has been eliminated.
    • A better alignment of table cells on file check UI has been introduced.
    • In same cases stereomatch has been reported when also exact match could have been found while searching in Pharma agreements.
    • Various vulnerabilities reported by Sonar and Mend have been eliminated.

    Bugfix:

    • HS single check page - Selected category could not be unselected.
    • In some cases incorrect report start date was displayed for long-lasting report generation.

    February 7, 2023: Compliance Checker 23.1.0


    Software version: 23.1.0
    Build date: 2023-02-07 JChem version: 23.1.0-5138 - History of changes
    Marvin JS version: 22.19.0 - History of changes
    Knowledge base version: 22.12.28.0

    Improvement:

    • Various vulnerabilities reported by Sonar and Mend have been eliminated.
    • Configuration of Active Directory authentication has been improved by making it possible to configure a custom LDAP filter string that can be used to search for the user being authenticated.
    • "cHemTS" is added to the report file names.
    • "Copy to clipboard" and "Clear structure" icons has been added for the input to the clipboard on the single check page.
    • The molecule is saved between CC and cHemTS single check pages.

    January 20, 2023: Compliance Checker 22.22.1


    Software version: 22.22.0
    Build date: 2023-01-20
    JChem version: 22.22.0-4677 - History of changes
    Marvin JS version: 22.19.0 - History of changes
    Knowledge base version: 22.12.28.0

    Improvement:

    • Various vulnerabilities reported by Sonar have been eliminated.
    • Report generation time has been decreased.

    January 11, 2023: Compliance Checker 22.22.0


    Software version: 22.22.0
    Build date: 2023-01-12
    JChem version: 22.22.0-4677 - History of changes
    Marvin JS version: 22.19.0 - History of changes
    Knowledge base version: 22.09.21.0

    Improvement:

    • "Show IUPAC name" link has been added to the Single check page.
    • Salts of compounds represented in ionic form are retrived.
    • Duplicate fragments handling has been included in Pharma salt matching logic.
    • The search algoritm related to Pharma Agreement has been improved.
    • Various vulnerabilities reported by Mend have been eliminated.

    Bugfix:

    • Batch cleanup did not delete all HTS data.

    October 5, 2022: Compliance Checker 22.16.0


    Software version: 22.16.0
    Build date: 2022-10-04
    JChem version: 22.16.0-2826 - History of changes
    Marvin JS version: 22.16.0 - History of changes
    Knowledge base version: 22.09.21.0

    Improvement:

    • Besides exact hits and salt forms also eventual stereoisomers are reported in Pharma agreement info box.
    • Various vulnerabilities reported by Mend have been eliminated.
    • Assigning HS codes to aromatic compounds has been accelerated.

    September 22, 2022: Compliance Checker 22.14.0


    Software version: 22.14.0
    Build date: 2022-09-21
    JChem version: 22.14.0-2223 - History of changes
    Marvin JS version: 22.14.0 - History of changes
    Knowledge base version: 22.07.29.0

    Improvement:

    • Various vulnerabilities reported by WhiteSource/Mend have been eliminated.
    • Standardization of the input structure has been added.
    • MolFormat option has been added to the hts check-list and check-with-id endpoints.
    • Classification logic has been improved. For proper functionality knowledge base is need to be updated for a version that is higher than 22.07.29.0.

    Bugfix:

    • HTS-only deploy showed invalid license info while services were starting up.
    • System-info endpoint did not work with only cHemTS license.
    • In case of HTS-only deploy a non working service resulted in a non-closable pop-up window.

    July 5, 2022: Compliance Checker 22.11.1


    Software version: 22.11.1
    Build date: 2022-07-05
    JChem version: 22.11.0-748 - History of changes
    Marvin JS version: 22.11.0 - History of changes
    Knowledge base version: 22.06.21.0

    Bugfix:

    • The known issue of HTS licensing, that had been introduced in 22.11.0, has now been fixed.

    June 21, 2022: Compliance Checker 22.11.0


    Software version: 22.11.0
    Build date: 2022-06-21
    JChem version: 22.11.0-748 - History of changes
    Marvin JS version: 22.11.0 - History of changes
    Knowledge base version: 22.06.21.0

    Improvement:

    • A mixture detection algorithm has been implemented, that can identify if a multifragment input structure is a salt form of a pure structure or a mixture. An internal, customizable "salt/solvent" dictionary has also been introduced for this purpose (see "Salt/solvent dictionary for mixture handling" section of Configuring Compliance Checker/cHemTS).
    • Please note: mixture codes are only assigned to input structures using the latest HS Knowledge Base (version 22.06.21.0).
    • Non-mixture alternative HS codes are also determined when the system recognizes an input structure as a mixture.
    • Input molecules are validated for size and query features. Size check respects the configuration option check.structure.maxAtomCount, please find the details in Configuring Compliance Checker/cHemTS.
    • Various vulnerabilities reported by WhiteSource/Mend have been eliminated.

    Known issue:

    • If both Compliance Checker and cHemTS licenses are in place, some of the HTS checks might fail. Also, the issue can prevent newer HTS knowledge bases from loading.

    April 6, 2022: Compliance Checker 22.9.0


    Software version: 22.9.0
    Build date: 2022-04-06
    JChem version: 22.9.0-13866 - History of changes
    Marvin JS version: 22.9.0 - History of changes
    Knowledge base version: 22.03.31.0

    Improvement:

    • The vulnerability reported by WhiteSource has been eliminated.
    • 'Stereospecific' option has been applied for finding matching drugs in the FDA Orange Book.

    March 23, 2022: Compliance Checker 22.6.0


    Software version: 22.6.0
    Build date: 2022-03-23
    JChem version: 22.6.0-13845 - History of changes
    Marvin JS version: 22.6.0 - History of changes
    Knowledge base version: 22.02.22.0

    No changes.

    March 11, 2022: Compliance Checker 22.1.0


    Software version: 22.1.0
    Build date: 2022-03-01
    JChem version: 22.1.0-13789 - History of changes
    Marvin JS version: 22.1.0 - History of changes
    Knowledge base version: 22.02.22.0

    Improvement:

    • The search speed has been improved.

    December 20, 2021: Compliance Checker 21.19.0


    Software version: 21.19.0
    Build date: 2021-12-16
    JChem version: 21.19.0-13698 - History of changes
    Marvin JS version: 21.19.0 - History of changes
    Knowledge base version: 21.12.02.0

    Bugfix: Last digit of the software version was not shown.

    Improvement: Mixtures containing separate molecule fragments are handled as mixture. The name of matching drug from Pharma Agreement in Pharma agreement info field is shown from knowledge base version 21.12.20.0. Salts and solvents can be excluded or included on demand when handling mixtures. For more information see our Admin Guide. The log4j2 library has been upgraded to the latest version, although the Log4Shell vulnerability did not impact Compliance Checker and cHemTS software since a different logging is leveraged.

    December 6, 2021: Compliance Checker 21.18.0


    Software version: 21.18.0
    Build date: 2021-11-03
    JChem version: 21.18.0-13669 - History of changes
    Marvin JS version: 21.18.0 - History of changes
    Knowledge base version: 21.11.12.0

    Improvement

    • The name of the matching FDA drug is shown in the drug info box from knowledge base version 21.12.02.0.
    • Java requirements have changed, Compliance Checker now requires Java 11. We recommend you to use an Adoptium distribution, please find the best fit on https://adoptium.net/releases.html?

    September 28, 2021: Compliance Checker 21.15


    Software version: 21.15
    Build date: 2021-09-21 JChem version: 21.14.0-13536 - History of changes
    Marvin JS version: 21.15.0 - History of changes
    Knowledge base version: 21.09.14.0

    No changes.

    August 18, 2021: Compliance Checker 21.14


    Software version: 21.14
    Build date: 2021-08-13 JChem version: 21.14.0-13469 - History of changes
    Marvin JS version: 21.14.0 - History of changes
    Knowledge base version: 21.05.14.0

    No changes.

    July 29, 2021: Compliance Checker 21.13


    Software version: 21.13
    Build date: 2021-07-27 JChem version: 21.12.0-13445 - History of changes
    Marvin JS version: 21.13.0 - History of changes
    Knowledge base version: 21.05.14.0

    No changes.

    July 16, 2021: cHemTS 21.12

    Software version: 21.12
    Build date: 2021-07-14 JChem version: 21.11.0-13357 - History of changes
    Marvin JS version: 21.12.0 - History of changes
    cHemTS knowledge base version: 21.05.14.0

    No changes.

    June 23, 2021: cHemTS 21.11

    Software version: 21.11
    Build date: 2021-06-18 JChem version: 21.11.0-13320 - History of changes
    Marvin JS version: 21.11.0 - History of changes
    cHemTS knowledge base version: 21.05.14.0

    Improvement

    • When identifying hits in the Drug Info, if there was no hit in the FDA Orange Book, the FDA Green Book content is also searched.

    Bugfix

    • Only the last 15 checks were listed on the HS Single check history page.
    • On the HS file check page only the very last report link was shown in the "Download the last report" field, even when multiple report types were generated.

    May 27, 2021: cHemTS 21.10

    Software version: 21.10
    Build date: 2021-05-25 JChem version: 21.9.0-13245 - History of changes
    Marvin JS version: 21.10.0 - History of changes
    cHemTS knowledge base version: 21.05.14.0

    Improvement

    • HTS-KB version uploaded during the installation is shown on "hts update" page.
    • API: A new check endpoint has been implemented that provides an HTML response.

    Bugfix

    • The "Knowledge Base update is in progress" message was not displayed on the Single Check page.

    May 7, 2021: cHemTS 21.9

    Software version: 21.9
    Build date: 2021-05-05 JChem version: 21.9.0-13207 - History of changes
    Marvin JS version: 21.09.0 - History of changes
    cHemTS knowledge base version: 21.04.26.0

    Improvement

    • Automatic/manual update from download page of HS Knowledge Base has been implemented.
    • In case of United States of America and US Schedule_B, Drug Info has become available, indicating whether the compound is found in the FDA Orange Book or not.

    April 27, 2021: cHemTS 21.8

    Software version: 21.8
    Build date: 2021-04-23 JChem version: 21.7.0-13169 - History of changes
    Marvin JS version: 21.08.0 - History of changes
    cHemTS knowledge base version: 21.02.01.0

    Bugfix

    • Security vulnerability in JChem webservices were eliminated.

    April 17, 2021: cHemTS 21.7

    Software version: 21.7
    Build date: 2021-04-16 JChem version: 21.7.0-113120 - History of changes
    Marvin JS version: 21.07.0 - History of changes
    cHemTS knowledge base version: 21.02.01.0

    Bugfix

    • Reports containing ID from an existing HTS check could not be created without CC role.

    March 24, 2021: cHemTS 21.4

    Software version: 21.4
    Build date: 2021-03-22 JChem version: 21.4.0-12978 - History of changes
    Marvin JS version: 21.04.0 - History of changes
    cHemTS knowledge base version: 21.02.01.0

    Improvements

    • The ident issue involving the O character has been eliminated in the HS descriptions.
    • Pharma Agreement column indicating the free status has been added to each countries.
    • cc-api endpoint authorization strategy has been changed.

    Bugfix

    • If user's selected HTS report template had been deleted then HTS file check page did not fallback to the default report template.
    • cHemTS file check report generation failed when molecules in salts forms were checked.
    • cHemTS input data fields were not shown in reports.

    February 23, 2021: cHemTS 21.3

    Software version: 21.3
    Build date: 2021-02-17 JChem version: 21.3.0-12862 - History of changes
    Marvin JS version: 21.03.0 - History of changes
    cHemTS knowledge base version: 21.02.01.0

    Improvements

    • ID filed has been added to report templates.

    Bugfix

    • Page refresh on admin and HTS section navigates to /not-found

    January 29, 2021: cHemTS 21.2

    Software version: 21.2
    Build date: 2021-01-28 JChem version: 21.01.0-12802 - History of changes
    Marvin JS version: 21.02.0 - History of changes
    cHemTS knowledge base version: 21.01.14.4