Package org.openscience.cdk.rinchi

This package provides functionality related to RInChI.

Overview

1. RInChIGenerator: Given an IReaction generates RInChI, RAuxInfo, Long-RInChIKey, Short-RInChIKey and Web-RInChIKey.
2. RInChIToReaction: Consumes a RInChI and produces an IReaction.
3. RInChIDecomposition: Given a RInChI and optionally an associated RAuxInfo decompose the RInChI into its constituent InChIs and AuxInfos.

To provide this functionality the library jna-inchi is used which in turn places calls to methods of the native InChI library by means of a JNA wrapper.

The usage of "aromatic" bonds is strongly discouraged. Instead, Kekule structures are recommended.

Class Summary

Class	Description
RInChIGenerator	This class generates a IUPAC Reaction International Chemical Identifier (RInChI) for a provided CDK IReaction object.
RInChIOptions	Options for RInChI processing.
RInChIOptions.RInChIOptionBuilder	Builder class for constructing instances of RInChIOptions with customized settings.
RInChIToReaction	This class generates a CDK IReaction for a given IUPAC Reaction International Chemical Identifier (RInChI).
StatusMessagesOutput

Enum Summary

Enum	Description
StatusMessagesOutput.Status	Represents the status of a process, indicating whether it was successful, encountered warnings, or errors.

Exception Summary

Exception	Description
RInChIException	Exception thrown by classes residing in the module cdk-rinchi.