From: SourceForge.net <no...@so...> - 2010-08-24 06:18:26
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Patches item #3052050, was opened at 2010-08-24 07:18 Message generated for change (Tracker Item Submitted) made by asadrahman You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: master Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Asad (asadrahman) Assigned to: Nobody/Anonymous (nobody) Summary: SMARTS based on the SMSD Initial Comment: This patch is depended on the SMSD patch 3037137 a) SMARTSQueryTool used SMSD based substructure package. I will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom used UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 |
From: SourceForge.net <no...@so...> - 2010-08-24 06:20:40
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Patches item #3052050, was opened at 2010-08-24 07:18 Message generated for change (Comment added) made by asadrahman You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: master Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Asad (asadrahman) Assigned to: Nobody/Anonymous (nobody) Summary: SMARTS based on the SMSD Initial Comment: This patch is depended on the SMSD patch 3037137 a) SMARTSQueryTool used SMSD based substructure package. I will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom used UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- >Comment By: Asad (asadrahman) Date: 2010-08-24 07:20 Message: a) SMARTSQueryTool uses SMSD based substructure package. It will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom uses UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 |
From: SourceForge.net <no...@so...> - 2010-08-24 06:26:11
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Patches item #3052050, was opened at 2010-08-24 07:18 Message generated for change (Settings changed) made by asadrahman You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: master Group: None Status: Open Resolution: None Priority: 5 >Private: Yes Submitted By: Asad (asadrahman) Assigned to: Nobody/Anonymous (nobody) Summary: SMARTS based on the SMSD Initial Comment: This patch is depended on the SMSD patch 3037137 a) SMARTSQueryTool used SMSD based substructure package. I will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom used UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- Comment By: Asad (asadrahman) Date: 2010-08-24 07:20 Message: a) SMARTSQueryTool uses SMSD based substructure package. It will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom uses UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 |
From: SourceForge.net <no...@so...> - 2010-08-24 06:30:55
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Patches item #3052050, was opened at 2010-08-24 07:18 Message generated for change (Settings changed) made by asadrahman You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: master Group: None >Status: Closed >Resolution: Out of Date Priority: 5 Private: Yes Submitted By: Asad (asadrahman) >Assigned to: Asad (asadrahman) Summary: SMARTS based on the SMSD Initial Comment: This patch is depended on the SMSD patch 3037137 a) SMARTSQueryTool used SMSD based substructure package. I will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom used UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- Comment By: Asad (asadrahman) Date: 2010-08-24 07:20 Message: a) SMARTSQueryTool uses SMSD based substructure package. It will be much faster in case of bigger mols, worst case is as good as UIT (in case if smaller mols) and better than UIT in case of larger mols (as it switches to VF lib) b) RecursiveSmartsAtom uses UIT from the SMSD package for the sake of consistency in the code. I was debating if I can replace AllRingFInder in the SMARTSQueryTool to Hanser Ring finder as implemented in the SMSD package. Best, Asad ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=3052050&group_id=20024 |