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NPE fix in molecular formula manipulator #66

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NPE fix in molecular formula manipulator #66

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egonw
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@egonw egonw commented Sep 15, 2014

First patch highlights the issue; the second patch provides a fix.

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Unit test to expose a NPE happening when IAtoms do not have formal ch…
87bbe61 
…arges set

Change-Id: I22b4eb3c30bf23f0f80c6d92bf33b15f9d1c65d0
@egonw
Fix the NPE: 0 formal charges is the common CDK default if unset
15a3f08 
Change-Id: I66ef745de55acbe2b6c18672cd3dc45c67794699
@egonw
Expose another NPE source
a988852 
Change-Id: I8a4eacd72d3da1a5de2424c50a54d8817511b2a0
@egonw
Deal with null charges on 'this' too
5f444a1 
Change-Id: I94f5cea8fef424c597bd00390f056d87782a2247
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egonw commented Sep 16, 2014

I added another two patches, to show another NPE.

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egonw commented Sep 16, 2014

BTW, relevant bug reports:

https://sourceforge.net/p/cdk/bugs/1350/
https://sourceforge.net/p/cdk/bugs/1351/

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johnmay commented Sep 29, 2014

Applied and pushed but 'cdk-data' needs updating too.

@johnmay johnmay closed this Sep 29, 2014
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