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Calculations Web Services

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:

  1. As part of a microservices system

  2. As standalone web application

Microservices system mode

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 and listens on port .

Standalone web application mode

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



up to version 22.2.0

spring.cloud.config.failFast=false and spring.cloud.config.enabled=false in bootstrap.properties file



from version 22.9.0

set spring.cloud.config.enabled=false and comment out line spring.config.import= in application.properties file.

All configuration must be done in the Calculations Web Services module.

The web application runs on host and listens on port .

Download

See here.

Software requirements

See here

Installation

See here.

Module is installed into folder: jws/jws-calculations/

Licenses

See here.

Logging

See here.

Configuration

**Default configuration: **

application.properties
server.port=8064
logging.file.name=../logs/jws-calculations.log
spring.config.import=configserver:${CONFIG_SERVER_URI:http://localhost:8888}?fail-fast=true&max-attempts=100&max-interval=60000&multiplier=1.2&initial-interval=3000 Added in version 22.6.0.
eureka.client.enabled=true set eureka.client.enabled=false to switch to standalone Calculations Web Services application mode
bootstrap.properties
spring.cloud.config.failFast=true #Removed in version 22.6.0.
spring.cloud.config.uri=${CONFIG_SERVER_URI:http://localhost:8888/} #Removed in version 22.6.0.
spring.cloud.config.retry.initialInterval=3000 #Removed in version 22.6.0.
spring.cloud.config.retry.multiplier=1.2 #Removed in version 22.6.0.
spring.cloud.config.retry.maxInterval=60000 #Removed in version 22.6.0.
spring.cloud.config.retry.maxAttempts=100 #Removed in version 22.6.0.

For more settings possibilities see spring documentation page.

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-calculations:

jws-calculations-service.exe --install

jws-calculations-service.exe --start (on Windows in administrator's terminal)

jws-calculations -service start (on Linux)

or

run-jws-calculations.exe (on Windows)

run-jws-calculations (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>/jws-calculations/API/ localhost:8080/jws-calculations/API/
Standalone web application mode <serverhost>:<server-port>/API/ localhost:8064/API/

Demo site

For detailed description check out the JWS Calculations demo site:

https://jchem-microservices.chemaxon.com/jws-calculations/api/index.html

Usage

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.

Chemical-term evaluation

Calculations Web Services provide endpoints for chemical-term evaluations.

Calculator

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