[Cdk-devel] [ cdk-Patches-3365266 ] Added a helper class to get atom number for the heavy atoms

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Patches item #3365266, was opened at 2011-07-13 00:05
Message generated for change (Tracker Item Submitted) made by egonw
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Category: cdk-1.4.x
Group: Needs Review
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Egon Willighagen (egonw)
Assigned to: Nobody/Anonymous (nobody)
Summary: Added a helper class to get atom number for the heavy atoms

Initial Comment:
Uses the InChI algorithm, and extracts the actual numbers from the Aux info, as explained in this BOx question:

http://blueobelisk.shapado.com/questions/how-can-i-use-jni-inchi-to-give-me-the-unique-atom-ordering

For cdk-1.4.x and does not change any API, and only adds functionality, thus 1 (senior) review is OK. Unit tests included.

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