From: SourceForge.net <no...@so...> - 2003-11-25 12:14:23
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Bugs item #848887, was opened at 2003-11-25 13:14 Message generated for change (Tracker Item Submitted) made by Item Submitter You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=848887&group_id=20024 Category: org.openscience.cdk.smiles Group: None Status: Open Resolution: None Priority: 5 Submitted By: Stefan Kuhn (shk3) Assigned to: Christoph Steinbeck (steinbeck) Summary: SMILES depends on order in MDL Initial Comment: Consider the following mdl: CDK 10 10 0 0 0 0 0 0 0 0999 V2000 0.7366 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -3.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 8 1 M CHG 1 9 -1 M END The smiles from this looks like: [O-][N+](=O)c1ccc(cc1)C If you change the the order of the two Os, ie. M CHG 1 9 -1 => M CHG 1 10 -1 and 8 9 1 0 0 0 0 => 8 9 2 0 0 0 0 and 8 10 2 0 0 0 0 => 8 10 1 0 0 0 0 the smiles is: O=[N+]([O-])c1ccc(cc1)C According to my understanding of canonical smiles, the smiles should be the same. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=848887&group_id=20024 |