CDK Depict

A web application for generating chemical structure depictions from SMILES.

https://www.simolecule.com/cdkdepict

Docker

An image is available on DockerHub, https://hub.docker.com/r/simolecule/cdkdepict/. To launch a CDK Depict web serivce running on 8081:

$ docker run -p 8081:8080 simolecule/cdkdepict:latest

Prepacked release

You can download prebuilt release from GitHub, this is a runnable WAR and will launch a standalone server using Spring Boot:

• cdkdepict.war

Build

$ mvn clean install

This generates a web archive (WAR) and a runnable java archive (JAR) in the target directory. The WAR file can be deployed to an application server (e.g. TomCat, Jetty, GlassFish, JBOSS) whilst the JAR launches it's own embedded server.

$ target/cdkdepict-1.10.war

Standalone Bootable App

When launching the embedded application the HTTP port is optional (default: 8080). Run the following command and access the site 'http://localhost:8081' by web browser.

$ java -Dserver.port=8081 -jar  ./cdkdepict-webapp/target/cdkdepict-webapp-10.war

Caching

When running your own CDK Depict it's useful to enable caching of the generated content. To enable caching you need to add the following setting to either the WebApp or TomCat's global context.xml:

<Valve className="org.apache.catalina.authenticator.BasicAuthenticator"
  disableProxyCaching="false" />

Docker container

A docker container (using alpine linux) can be built and run as follows:

$ cd docker && ./build.sh
$ docker run -p 8180:8080 cdkdepict

Libraries

• Spring
• Chemistry Development Kit
• Centres

License

LGPL v2.1 or later