{info} Calculation Web Services provide endpoints for chemical property calculations and chemical-term evaluation.
Calculations Web Services make possible to reach the functionality provided by Chemaxon's Calculators toolkit.
Calculations Web Services application is available in two modes:
In microservices system mode the Calculations 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 Calculations 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 Calculations Web Services module.
The web application runs on host <server-host> and listens on port <gateway-server-port>.
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Module is installed into folder: jws/jws-calculations/
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Default configuration:
application.properties | |
---|---|
server.port=8064 | |
logging.file.name=../logs/jws-calculations.log | |
eureka.client.enabled=true | set eureka.client.enabled=false to switch to standalone Calculations 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 spring.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-calculations:
jws-calculations-service start (on Windows)
jws- calculations -service start (on Linux)
or
run-jws- calculations .exe (on Windows)
run-jws- calculations (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-calculations/API/ | localhost:8080/jws-calculations/API/ |
Standalone web application mode | <serverhost>:<server-port>/API/ | localhost:8064/API/ |
For detailed description check out the JWS Calculations demo site:
https://jchem-microservices.chemaxon.com/jws-calculations/api/index.html
The guidelines, examples on the Demo site or on the Swagger UI API documentation of your installed module display the methods and syntax implemented for reaching the functionalities of the Calculators toolkit.
Calculations Web Services provide endpoints for chemical-term evaluations.
Calculations Web Services provide endpoints for calculations on chemical structures, even multiple calculations on multiple structures (batch calculate).
The following calculations are available:
charge
elemental analysis
HBDA
HLB
isoelectric point
logD
logP
major microspecies
pKa
pKa distribution
polar surface area (PSA)
solubility
stereoisomer
canonical tautomerization
dominant tautomerization
topology analyser