Package org.openscience.cdk.rinchi

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
    Description
    RInChIException
    Exception thrown by classes residing in the module cdk-rinchi.
    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
     
    StatusMessagesOutput.Status
    Represents the status of a process, indicating whether it was successful, encountered warnings, or errors.