Module ReactionAnnotators

Classes

[hide private]

ReactionStepIDAnnotator
Given an OEMolBase, return the reaction_step_id corresponding to it.

ReactionSmilesAnnotator
Generate a canonical SMILES representation of the reaction represented in the OEMolBase.

Functions

[hide private]

callBySmiles(annotator, smiles)
Convenience method, mostly to facilitate testing.

main(argv)
Main method, callable from command-line

Variables

[hide private]

AnnotatorsByColumn = dict()

annotator = ReactionSmilesAnnotator()

Function Details

[hide private]

callBySmiles(annotator, smiles)

Convenience method, mostly to facilitate testing. If supply a SMILES string as parameter, then auto-convert it into a molecule object and call the standard values method.