Calculations Service¶

Calculations Service makes it 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 Service. As all JChem Microservices modules, it is available in two modes:

As part of a microservices system
As a standalone web application

Microservices system mode¶

In microservices system mode, the Calculations Service 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 Service 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 Service.

The web application runs on host and listens on port .

System requirements¶

See here.

Download and installation¶

See here.

Service 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}
eureka.client.enabled=true	set eureka.client.enabled=false to switch to standalone mode

For more configuration options, see the Spring documentation page.

Running the server¶

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.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 a detailed description, check out the demo site:

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

Usage¶

Follow the guidelines, examples on the Demo site or on the Swagger UI API documentation of your installed service. They describe the endpoints provided to reach the functionalities of the Calculators toolkit.

Chemical Terms evaluation¶

Calculations Service provides endpoints for evaluating Chemical Terms expressions.

Calculator¶

Calculations Service provides endpoints for calculations on chemical structures, even multiple calculations on multiple structures (batch calculate).

The following calculations are available:

charge

elemental analysis

HBDA

HERG

HLB

isoelectric point

logD

logP

major microspecies

NMR

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.