DB Web Services

    DB Web Services provide methods for storing and searching chemical structures in a persistent database, currently in MapDB. MapDB works with collections, but in this documentation the terminology table is used instead of collection .

    There are methods provided for

    • creating / deleting tables

    • inserting / deleting / modifying structures and data in the tables

    • executing duplicate, substructure and similarity searches

    This documentation describes installation, administration and usage of DB Web Services.

    DB Web Services application is available in two modes:

    1. As part of a microservices system

    2. As standalone web application

    Microservices system mode

    In microservices system mode the DB Web Service runs together with Config service, Discovery service and Gateway service. These three services are mandatory and optionally other services can also be part of the system. All configuration must be done in the Config module.

    The default configuration applies to the microservices system mode.

    The web application runs on host <server-host> and listens on port <gateway-server-port>.

    Standalone web application mode

    In standalone web application mode the DB Web Service runs alone, without the Config service, Discovery service and Gateway service (however the installer installs them, as well).

    The default configuration must be changed according to the standalone web application mode; set eureka.client.enabled=false in application.properties file and spring.cloud.config.failFast=false and spring.cloud.config.uri= (so to empty) in bootstrap.properties file.

    All configuration must be done in the DB module.

    The web application runs on host <server-host> and listens on port <server-port>.


    See here.

    Software requirements

    See here


    See here.

    Module is installed into folder: jws/jws-db


    See here.

    Additionally, IUPAC naming plugin license is required for the usage of Name file format.


    Default configuration:

    eureka.client.enabled=true set eureka.client.enabled=false to switch to standalone DB Web Services application mode
    initOnStart=AUTO initOnStart can be INIT AUTO OPENINIT: the existing database is deleted, and a new empty one is createdAUTO: existing database is started, in case of non-existing database a new empty one is createdOPEN: existing database is started, in case of non-existing database error is thrown.
    updateMode=EXIT updateMode gets in action only if the version number has changedupdateMode can be EXIT DROP REINDEXEXIT: exit if version mode has changedDROP: drop old data if version mode has changedREINDEX: keep old data and reindex them in order to work with new version
    com.chemaxon.zetor.types[0].version = 1com.chemaxon.zetor.types[0].typeName = samplecom.chemaxon.zetor.types[0].typeId = 1com.chemaxon.zetor.types[0].tautomerHandlingMode = OFFcom.chemaxon.zetor.types[0].standardizerConfig = aromatizecom.chemaxon.zetor.types[1].version = 1com.chemaxon.zetor.types[1].typeName = taumolcom.chemaxon.zetor.types[1].typeId = 2com.chemaxon.zetor.types[1].tautomerHandlingMode = GENERICcom.chemaxon.zetor.types[1].standardizerConfig = aromatize Here are the molecule types defined. You can delete, modify or add new molecules types. version must be 1 typeName must be unique typeID must be unique integertautomerHandlingMode can be OFF or GENERIC standardizerConfig can be made of action strings or the content of a standardizer configuration xml filestandardizerConfig=aromatize:b..removeExplicitHImportant: Indexing of the types array must always be sequential 0, 1, 2, ....All changes take effect only if initOnStart is set to INIT, and the application is re-started. Take care, the existing database will be deleted.

    Performance tuning can be executed by doing some cache related settings. Please use our JChem PostgreSQL Cartridge Xmx Calculator page (take into account that superstructure search is not available) to calculate the appropriate settings.

    All properties calculated by the Xmx calculator must be copied into the application.properties file (not into the file specified on the calculator page) and the prefix ' com.chemaxon.jchem.psql' in keys must be substituted with prefix ' com.chemaxon.zetor.settings' like


    The infix ' .runtime ' in keys is not used from version 19.11 on.

    Using version 19.11 or newer, the following configuration may be used:


    For more settings possibilities see spring documentation page.

    High Availability (HA)

    HA and load balancing is provided for DB Web Services, for the only stateful web service in JChem Microservices.

    Running more instances of the db service ensures HA and load balancing.

    In HA mode, Hazelcast is used for distributed caching of the data.

    It can be optionally set that all nodes present in the system have their own cache ('Near' cache). By default, near cache is switched on.

    Features when near cache is switched on:

    • quicker structure search

    • increased memory usage

    • in the case of data update, the system eventually becomes inconsistent; it can take a few seconds to get back again consistent.


    HA mode needs PostgreSQL database installed, user and database created

    Configure HA mode

    HA mode must be configure in /jws-config/common-config/application.properties file

    Example configuration:

    # This is the default MapDB setting, until postgres does not work: # #com.chemaxon.zetor.settings.indexDir=data/chemical-data/store #com.chemaxon.zetor.settings.scheme=mapdb #com.chemaxon.zetor.settings.forcePurge=true #com.chemaxon.zetor.additional.scheme=mapdb #com.chemaxon.zetor.additional.indexDir=data/extra-data/ #com.chemaxon.zetor.additional.forcePurge=true# Postgres does not work yet. When it does, uncomment the following lines: # com.chemaxon.zetor.settings.indexDir=data/chemical-data/store com.chemaxon.zetor.settings.scheme=crdb com.chemaxon.zetor.settings.forcePurge=true com.chemaxon.zetor.settings.crdb.sqlBuilderProvider=POSTGRESQL com.chemaxon.zetor.settings.crdb.jdbcUrl=jdbc:postgresql://localhost:5432/zetor com.chemaxon.zetor.settings.crdb.user=chemaxon com.chemaxon.zetor.settings.crdb.password=chemaxon com.chemaxon.zetor.additional.scheme=crdb com.chemaxon.zetor.additional.indexDir=data/extra-data/ com.chemaxon.zetor.additional.crdb.sqlBuilderProvider=POSTGRESQL com.chemaxon.zetor.additional.crdb.jdbcUrl=jdbc:postgresql://localhost:5432/zetor com.chemaxon.zetor.additional.crdb.user=chemaxon com.chemaxon.zetor.additional.crdb.password=chemaxon

    Load balanced example

    Here you find a load balanced example application on GitHub.

    Running the server

    Prerequisites in case of microservices system mode:

    1. Config service is running

    2. Discovery service is running

    3. Gateway service is running

    Run the service in command line in folder jws/jws-db/ :

    jws-db-service --start (on Windows)

    jws- db -service start (on Linux)


    run-jws- db .exe (on Windows)

    run-jws- db (on Linux)

    API Documentation

    Find and try out the API on the Swagger UI.

    Mode URL of Swagger UI default URL of Swagger UI
    microservices system <serverhost>:<gateway-port>/jwsdb/API/ localhost:8080/jwsdb/API/
    standalone web application mode <serverhost>:<server-port>/API/ localhost:8062/API/

    Demo site

    For detailed description check out the JWS DB demo site:



    Follow the guidelines, examples on the Demo site or on the Swagger UI API documentation of your installed module.

    Molecule type information

    DB Web Services provides method for getting the available molecule types.

    Every table has a Molecule type: this is a descriptor that is used by the search engine. It contains information about how structures are handled during search. The application has two very simple built in types called: sample (search with aromatization) and taumol (tautomer search).

    Store and search molecules and non-chemical data

    Table operations

    Structure Insert/Delete methods

    Duplicate search methods

    Substructure search methods

    Similarity search methods

    Data recovery

    The data apparently stored in tables (collections) are stored in the file system under jws-db/data/ folder. The content of that folder must be stored as backup. Furthermore, the application.properties file(s) also should be saved.