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[Cdk-devel] [ cdk-Bugs-767076 ] Again aromaticity problems
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From: SourceForge.net <no...@so...> - 2003-07-14 11:48:33
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Bugs item #767076, was opened at 2003-07-07 13:44 Message generated for change (Settings changed) made by shk3 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=767076&group_id=20024 Category: None Group: None >Status: Closed >Resolution: Fixed Priority: 9 Submitted By: Stefan Kuhn (shk3) >Assigned to: Stefan Kuhn (shk3) Summary: Again aromaticity problems Initial Comment: I have got the following MDL: CDK 11 12 0 0 0 0 0 0 0 0999 V2000 4.0000 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 1 6 4 0 0 0 0 1 11 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 4 10 4 0 0 0 0 5 6 4 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 M END Here bonds are marked as aromatic and read correctly by the MDL reader, bonds and atoms get marked as aromatic. If I run the aromaticity detector on it, it does not detect the aromaticity, but sets the flag back to false. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=767076&group_id=20024 |