[Cdk-devel] [ cdk-Patches-3088769 ] Fixes for invalid formula generation

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Patches item #3088769, was opened at 2010-10-16 13:12
Message generated for change (Comment added) made by rajarshi
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Category: cdk-1.4.x
Group: Accepted
Status: Closed
Resolution: Accepted
Priority: 5
Private: No
Submitted By: Rajarshi Guha (rajarshi)
Assigned to: Egon Willighagen (egonw)
Summary: Fixes for invalid formula generation

Initial Comment:
The associated patches simplify the MolecularFormula class and fix various issues in the MolecularFormulaManipulator class. This is primarily meant to address bug 3071473. It does involve modifications to the Isotope class, by providing a proper equals and hashCode class - the reason is that the MolecularFormula class was reimiplementing behavior (ie equals) that would be more appropriately located in Isotope. Overall, code is simplified and easier to work with

Unit tests have been added

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>Comment By: Rajarshi Guha (rajarshi)
Date: 2010-10-17 14:19

Message:
Did this get pushed? I don't see it in the logs for 1.4.x

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Comment By: Egon Willighagen (egonw)
Date: 2010-10-17 13:11

Message:
Looks good.

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Comment By: Rajarshi Guha (rajarshi)
Date: 2010-10-16 13:15

Message:
(Also the firs patch included some of my testing code by mistake, but later
patches clean this up.)

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