From: SourceForge.net <no...@so...> - 2004-12-22 14:33:29
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Bugs item #1089770, was opened at 2004-12-22 06:33 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=1089770&group_id=20024 Category: org.openscience.cdk.smiles Group: None Status: Open Resolution: None Priority: 5 Submitted By: Nobody/Anonymous (nobody) Assigned to: Christoph Steinbeck (steinbeck) Summary: incorrect smiles for ringsystems Initial Comment: For ringsystems (fused or single) which are non aromatic and have more than one double/triple bond or a double/triple bond between fused ring systems a wrong smile is produced. The reason for this is not sufficent handling of ring closure numbers with bond information. The bond between the ring closure atoms e.g. C1CCC2CCCC2(C1) C2/C2 is handled, stored as a single bond even it is a double bond. Two examples are given. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=1089770&group_id=20024 |