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Code Examples

Using the Calculators Plugin API in Java

Our official documentation contains a handful of examples on how to use ElementalAnalyserPlugin, IUPACNamingPlugin, Protonation and others in Java:

Calculators AWS Marketplace

A proof of concept was built to demonstrate a simple workflow that can be built using Calculators on AWS Marketplace. The workflow contains the following steps:

  • parsing molecular structures from an S3 bucket and sending them to an SQS
  • calculating CNS-MPO scores with Calculators on AWS Marketplace
  • storing the calculated results in a DynamoDB table filtering molecules based on their CNS-MPO scores (test)

ChemAxon Calculators as AWS Lambda functions

The current Chemaxon Java API distribution is a monolithic; no subset / module selection is supported. This project demonstrates a way to cherry pick the required jars for a limited set of functionalities, thus making it perfect for a fast and reduced sized lambda function in AWS.

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