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[Cdk-devel] [ cdk-Patches-3488530 ] MDLReader/MDLV2000Reader Fix [BUG: 3485634]
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From: SourceForge.net <no...@so...> - 2012-02-19 11:26:48
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Patches item #3488530, was opened at 2012-02-17 03:50 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3488530&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: John May (jwmay) Assigned to: Nobody/Anonymous (nobody) Summary: MDLReader/MDLV2000Reader Fix [BUG: 3485634] Initial Comment: This patch fixes bug 3485634. Summary: Reader fails with a) excess white space on atom block b) mass difference and charge code missing. Solution: Line is trimmed of trailing white space, length on atom block is checked before parsing mass difference/charge code. The parsing of the atom symbol is also now more robust allowing line termination directly after the symbol (i.e C\n would cause a exception before) Patch files: 1 - test file 2 - MDLV2000Reader fix and MDLV2000ReaderTest unit test 3 - MDLReader fix and MDLReaderTest unit test ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2012-02-19 03:26 Message: Yeah, porting them to 1.4.x would be most appreciated... bug fixes should go there. The atom parity work is not really a bug fix, but new functionality, but since I had a patch in that direction from earlier, I thought 1.4.x was more suitable... All patches that go into cdk-1.4.x will be applied to master by me or Rajarshi on a regular basis, as we make sure to merge all cdk-1.4.x patches into master... this still works at this moment, but will become increasingly difficult when master sees more API changes :) ---------------------------------------------------------------------- Comment By: John May (jwmay) Date: 2012-02-19 03:20 Message: These are for master, I will for 1.4.x. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3488530&group_id=20024 |