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Calculations Web Services

Calculations Web Services makes possible to reach the functionality provided by Chemaxon's Calculators toolkit and to evaluate Chemical Terms expressions.

This documentation describes installation, administration and usage of Calculations Web Services. As all JChem Microservices modules, it is available in two modes:

  1. As part of a microservices system
  2. As a standalone web application

Microservices system mode

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

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 Services runs alone, without the Config, Discovery and Gateway services (however, the installer installs them as well).

The default configuration must be changed according to the standalone web application mode. Set the following in the application.properties file

  • eureka.client.enabled=false
  • spring.cloud.config.enabled=false
  • If you are using a version earlier than 25.3.0 remove the line that starts with spring.config.import=

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

The web application runs on host and listens on port .

Download

See here.

System 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=optional:configserver:${CONFIG_SERVER_URI:http://localhost:8888} Added in version 22.6.0.
eureka.client.enabled=true set eureka.client.enabled=false to switch to standalone Calculations Web Services application mode
bootstrap.properties
spring.cloud.config.failFast=true #Removed in version 22.6.0.
spring.cloud.config.uri=${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 configuration options, see the 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

JSON Converter

Converts different molecular string representations into JSON format and molecular JSON representations to string.