oxidation-state-api-public

The public repository for the Java library used by the oxidation state analyzer.

How to build the Java library

1. Install gradle.
2. Clone the repo.
3. From the command line, run:

gradle clean build javadoc

• The library will be in build/lib.
• The dependencies will be in build/dependencies.
• The javadoc will be in build/docs.

How to call the library from Python

1. Build the library as described above.
2. Install jPype.
3. Follow the example in the examples/python/analyze_oxidation_states.ipynb notebook.

How to include the library in a Java project using Gradle

1. Clone the repo and add it as a folder next to the existing java code.
2. In your build.gradle file, add as the oxidation state API as a dependency:

dependencies {
    implementation project(':oxidation-state-api-public')
}