[Cdk-devel] [ cdk-Patches-3451288 ] Fix for alias atom naming in MDLV2000Reader

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Patches item #3451288, was opened at 2011-12-05 04:12
Message generated for change (Comment added) made by egonw
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Category: cdk-1.4.x
>Group: Needs Revision
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: John May (jwmay)
Assigned to: Nobody/Anonymous (nobody)
Summary: Fix for alias atom naming in MDLV2000Reader

Initial Comment:
In the example molecule (see patch) there are two 'R1' labeled pseudo atoms. Previously the MDLV2000Reader would load these as 'R' and 'R1'. This patch corrects this to load two 'R1' labeled pseudo atoms. The patch modifies the reader to skip labelling of an atom if the atom is already an instance of  IPseudoAtom.

[added]: test file - testAliasAtomNaming.mol and test methods 'testAliasAtomNaming'


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>Comment By: Egon Willighagen (egonw)
Date: 2011-12-08 07:17

Message:
John, the patch only contains the test file... should it also include the
fixed code and perhaps a unit test?

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