Chemistry Investigation

POC showing functionality of Indigo and OpenBabel which will be used as part of rspace open-source chemistry.

Run with mvn spring-boot:run from the root of the project.

Input chemistry files.

Output directory.

Indigo

The Indigo class:

• renders an image from a chemistry file
• extracts molecule and reaction information from chemistry files
• converts a .mol file to .cdxml

OpenBabel

The OpenBabel class:

• saves chemicals to a 'new' non-indexed file
• periodically
  • moves chemicals from 'new' file to 'main' indexed file
  • creates a new index file for 'main'
• searches both 'new' non-indexed and 'main' indexed file