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[Cdk-devel] [ cdk-Bugs-732714 ] Different HOSE codes depending on molecule order
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From: SourceForge.net <no...@so...> - 2003-05-05 14:49:39
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Bugs item #732714, was opened at 2003-05-05 16:49 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=732714&group_id=20024 Category: org.openscience.cdk.tools Group: None Status: Open Resolution: None Priority: 5 Submitted By: Stefan Kuhn (shk3) Assigned to: Nobody/Anonymous (nobody) Summary: Different HOSE codes depending on molecule order Initial Comment: It seems in some cases the generated HOSE codes depend on the order of atoms. Consider the following molecule: (molfile is attached) Marvin 05050316492D 10 10 0 0 0 0 999 V2000 0.6563 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 0.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END If I have the orde like this, i. e. with the ring having the lowest numbers, the C where the ring meets the rest gets an asterisk in the HOSE code, which is correct, because it's aromatic. If, on the other hand, the order is: first the Cs from the rest, then the ring, then the N, the asterisk is missing. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=732714&group_id=20024 |