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[Cdk-devel] [ cdk-Bugs-777488 ] AllRingsFinder fails for the following mols
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From: SourceForge.net <no...@so...> - 2003-07-29 14:44:22
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Bugs item #777488, was opened at 2003-07-25 14:06 Message generated for change (Comment added) made by steinbeck You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=777488&group_id=20024 Category: openscience.cdk.aromaticity Group: None >Status: Closed Resolution: None Priority: 5 Submitted By: Christoph Steinbeck (steinbeck) Assigned to: Christoph Steinbeck (steinbeck) Summary: AllRingsFinder fails for the following mols Initial Comment: The AllRingsFinder never stops when being supplied with the attached molecules. This is the reason for the fingerprinter failing with them, which relies on the HueckelAromaticityDetector, which fails because it relies on the AllRingsFinder. ---------------------------------------------------------------------- >Comment By: Christoph Steinbeck (steinbeck) Date: 2003-07-29 16:44 Message: Logged In: YES user_id=54358 I have verified that the Methods works but takes a long time, as can be expected for an all rings search for these extended conjugated ring system. Will close the bug now. ---------------------------------------------------------------------- Comment By: Christoph Steinbeck (steinbeck) Date: 2003-07-25 14:53 Message: Logged In: YES user_id=54358 It looks like the algorithm does not fail but takes a very long time to run for these molecules. In attached NCI_diversity_978.mol.cml with 148 atoms overall and 50 ring atoms, the search takes about 6 minutes to finish on my AMD P6 with 1150 MHz. Not sure if this is a bug. Looks like the enormous amount of pathes which is generated and pairwise compared causes the long runtime. ---------------------------------------------------------------------- Comment By: Christoph Steinbeck (steinbeck) Date: 2003-07-25 14:09 Message: Logged In: YES user_id=54358 This was bug #646963, btw, which is now closed because this is not really a fingerprint problem. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=777488&group_id=20024 |