{info} Structure Checker Web Services provide methods for
structure checking
structure fixing
This documentation describes installation, administration and usage of Structure Checker Web Services.
Structure Checker Web Services make possible to reach the chemical functionality provided by ChemAxon's product Structure Checker.
Structure Checker Web Services application is available in two modes:
In microservices system mode the Structure Checker 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>.
In standalone web application mode the Structure Checker 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.enabled=false
in bootstrap.properties file.
All configuration must be done in the Structure Checker module.
The web application runs on host <server-host> and listens on port <server-port>.
See here.
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See here.
Module is installed into folder: jws/jws-structurechecker
See here.
Additionally, IUPAC naming plugin license is required for the usage of Name file format.
See here.
Default configuration:
application.properties | |
---|---|
server.port=8066 | |
logging.file=../logs/jws-io.log | |
eureka.client.enabled=true | set eureka.client.enabled=false to switch to standalone Structure Checker Web Services application mode |
bootstrap.properties |
---|
spring.cloud.config.failFast=true spring.cloud.config.uri=${CONFIG_SERVER_URI:http\://localhost\:8888/} spring.cloud.config.retry.initialInterval=3000 spring.cloud.config.retry.multiplier=1.2 spring.cloud.config.retry.maxInterval=60000 pring.cloud.config.retry.maxAttempts=100 |
For more settings possibilities see spring documentation page.
Prerequisites in case of microservices system mode:
Config service is running
Discovery service is running
Gateway service is running
Run the service in command line in folder jws/jws-structurechecker:
jws-structurechecker-service start (on Windows)
jws-structurechecker-service start (on Linux)
or
run-jws-structurechecker.exe (on Windows)
run-jws-structurechecker (on Linux)
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>/jws-checker-fixer/API/ | localhost:8080/jws-checker-fixer/API/ |
standalone web application mode | <serverhost>:server-port>/API/ | localhost:8066/API/ |
For detailed description check out the JWS Structure Checker demo site:
https://jchem-microservices.chemaxon.com/jws-checker-fixer/api/index.html
The guidelines, examples on the Demo siteor on the Swagger UI API documentation of your installed module display the methods and syntax implemented for reaching the functionalities of Structure Checker product.
Lists the available checkers, fixers, the checkers with their corresponding fixers and the stored checker-fixer configurations.
Provides endpoints for structure checking and fixing together.
Here is an endpoint provided for executing previously stored checker-fixer actions: /rest-v1/checker-fixer/stored/{presetName}
The checker-fixer configurations can be stored in xml or in json format in the application.properties file of the jws-srtucturechecker module and also in the application.properties file of the jws-config module.
Examples:
com.chemaxon.structurechecker.presets.exampleXML=<?xml version=\"1.0\" encoding=\"UTF-8\"?>\n<checkers>\n <AbbreviatedGroupChecker contracted=\"true\" excluded=\"\" expanded=\"true\" fixMode=\"fix\" fixerClassName=\"chemaxon.fixers.ContractGroupFixer\"/>\n</checkers>
com.chemaxon.structurechecker.presets.exampleJSON=[{"checkerSettings": {"checkerClass": "MissingAtomMapChecker","displayName": "MyStructureChecker"},"fixerSettings": {"displayName": "MyStructureFixer","exportFormat": "mrv","fixerClass": "MapMoleculeFixer"}},{"checkerSettings": {"checkerClass": "AtomMapChecker","displayName": "MyStructureChecker"}}]
Provides endpoint for executing multiple structure checkers simultaneously.
Provides endpoints for detecting errors by structure checkers one-by-one.