From: SourceForge.net <no...@so...> - 2003-05-30 12:59:20
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Bugs item #746067, was opened at 2003-05-30 14:53 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=746067&group_id=20024 Category: None Group: None Status: Open Resolution: None Priority: 5 Submitted By: Kai Hartmann (kaihartmann) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong Bond assignment in AllRingsFinder Initial Comment: When searching a molecule like MoleculeFactory.makeEthylPropylPhenantren(); the AllRingsFinder gives a ringsize of 6 for the small rings, but with ring.getBondCount() you get 8 bonds (two belonging to another ring). The ring.getOrderSum() gives 11, which is a little bit to high for a six-membered ring, isn't it? By the way, getOrderSum() should return double, not int. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 |
From: SourceForge.net <no...@so...> - 2003-05-30 14:27:47
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Bugs item #746067, was opened at 2003-05-30 14:53 Message generated for change (Comment added) made by kaihartmann You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 Category: None Group: None Status: Open Resolution: None Priority: 5 Submitted By: Kai Hartmann (kaihartmann) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong Bond assignment in AllRingsFinder Initial Comment: When searching a molecule like MoleculeFactory.makeEthylPropylPhenantren(); the AllRingsFinder gives a ringsize of 6 for the small rings, but with ring.getBondCount() you get 8 bonds (two belonging to another ring). The ring.getOrderSum() gives 11, which is a little bit to high for a six-membered ring, isn't it? By the way, getOrderSum() should return double, not int. ---------------------------------------------------------------------- >Comment By: Kai Hartmann (kaihartmann) Date: 2003-05-30 16:22 Message: Logged In: YES user_id=743500 I think the fix will be changing line 193 from the double-checker if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(0))) to if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(1))) . This seems to make much more sense... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 |
From: SourceForge.net <no...@so...> - 2003-05-30 14:35:12
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Bugs item #746067, was opened at 2003-05-30 14:53 Message generated for change (Comment added) made by kaihartmann You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 Category: None Group: None Status: Open Resolution: None Priority: 5 Submitted By: Kai Hartmann (kaihartmann) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong Bond assignment in AllRingsFinder Initial Comment: When searching a molecule like MoleculeFactory.makeEthylPropylPhenantren(); the AllRingsFinder gives a ringsize of 6 for the small rings, but with ring.getBondCount() you get 8 bonds (two belonging to another ring). The ring.getOrderSum() gives 11, which is a little bit to high for a six-membered ring, isn't it? By the way, getOrderSum() should return double, not int. ---------------------------------------------------------------------- Comment By: Kai Hartmann (kaihartmann) Date: 2003-05-30 16:35 Message: Logged In: YES user_id=743500 Bug is fixed: the current CVS version no longer has this problem. ---------------------------------------------------------------------- Comment By: Kai Hartmann (kaihartmann) Date: 2003-05-30 16:22 Message: Logged In: YES user_id=743500 I think the fix will be changing line 193 from the double-checker if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(0))) to if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(1))) . This seems to make much more sense... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 |
From: SourceForge.net <no...@so...> - 2003-06-18 12:12:17
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Bugs item #746067, was opened at 2003-05-30 14:53 Message generated for change (Settings changed) made by kaihartmann You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 Category: None Group: None >Status: Closed >Resolution: Fixed Priority: 5 Submitted By: Kai Hartmann (kaihartmann) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong Bond assignment in AllRingsFinder Initial Comment: When searching a molecule like MoleculeFactory.makeEthylPropylPhenantren(); the AllRingsFinder gives a ringsize of 6 for the small rings, but with ring.getBondCount() you get 8 bonds (two belonging to another ring). The ring.getOrderSum() gives 11, which is a little bit to high for a six-membered ring, isn't it? By the way, getOrderSum() should return double, not int. ---------------------------------------------------------------------- Comment By: Kai Hartmann (kaihartmann) Date: 2003-05-30 16:35 Message: Logged In: YES user_id=743500 Bug is fixed: the current CVS version no longer has this problem. ---------------------------------------------------------------------- Comment By: Kai Hartmann (kaihartmann) Date: 2003-05-30 16:22 Message: Logged In: YES user_id=743500 I think the fix will be changing line 193 from the double-checker if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(0))) to if (ring.contains(bond.getAtomAt(0)) && ring.contains(bond.getAtomAt(1))) . This seems to make much more sense... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=746067&group_id=20024 |