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:1.5

Prepacked release

You can download prebuilt releases from GitHub:

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-1.5.war
$ target/cdkdepict-1.5.jar

Embedded 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 -jar target/cdkdepict-1.5.jar -httpPort 8081

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

License

LGPL v2.1 or later

vinc3PO/depict