From: SourceForge.net <no...@so...> - 2009-05-25 13:56:08
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Patches item #2796439, was opened at 2009-05-25 13:56 Message generated for change (Tracker Item Submitted) made by miguelrojasch You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Miguel Rojas Cherto (miguelrojasch) Assigned to: Miguel Rojas Cherto (miguelrojasch) Summary: Creating cml with reactions+listmolecules Initial Comment: When a cml is generated and that contains a reactions you can use the convertor class with the method cdkReactionSchemeToCMLReactionSchemeAndMoleculeList. The cml file with the reaction list should only set a reference molecule to the molecules listed in the LISTMOLECULES scheme and not showed in the reaction list. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&group_id=20024 |
From: SourceForge.net <no...@so...> - 2009-06-09 10:21:43
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Patches item #2796439, was opened at 2009-05-25 15:56 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Miguel Rojas Cherto (miguelrojasch) Assigned to: Miguel Rojas Cherto (miguelrojasch) Summary: Creating cml with reactions+listmolecules Initial Comment: When a cml is generated and that contains a reactions you can use the convertor class with the method cdkReactionSchemeToCMLReactionSchemeAndMoleculeList. The cml file with the reaction list should only set a reference molecule to the molecules listed in the LISTMOLECULES scheme and not showed in the reaction list. ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2009-06-09 12:21 Message: Miguel, can you please attach the patch(es) to this tracker entry? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&group_id=20024 |
From: SourceForge.net <no...@so...> - 2009-07-21 20:56:35
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Patches item #2796439, was opened at 2009-05-25 15:56 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&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: None >Group: Needs Revision Status: Open Resolution: None Priority: 5 Private: No Submitted By: Miguel Rojas Cherto (miguelrojasch) Assigned to: Miguel Rojas Cherto (miguelrojasch) Summary: Creating cml with reactions+listmolecules Initial Comment: When a cml is generated and that contains a reactions you can use the convertor class with the method cdkReactionSchemeToCMLReactionSchemeAndMoleculeList. The cml file with the reaction list should only set a reference molecule to the molecules listed in the LISTMOLECULES scheme and not showed in the reaction list. ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2009-07-21 22:56 Message: Miguel, the patch is sort of fine, but I'll reject it in the current form as it uses isRef, which must not be a global variable, because that breaks compatibility with multithreading... we need to fix that first... ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2009-06-09 12:21 Message: Miguel, can you please attach the patch(es) to this tracker entry? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&group_id=20024 |
From: SourceForge.net <no...@so...> - 2010-02-27 10:28:29
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Patches item #2796439, was opened at 2009-05-25 15:56 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&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: None >Group: Accepted >Status: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: Miguel Rojas Cherto (miguelrojasch) >Assigned to: Egon Willighagen (egonw) Summary: Creating cml with reactions+listmolecules Initial Comment: When a cml is generated and that contains a reactions you can use the convertor class with the method cdkReactionSchemeToCMLReactionSchemeAndMoleculeList. The cml file with the reaction list should only set a reference molecule to the molecules listed in the LISTMOLECULES scheme and not showed in the reaction list. ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2010-02-27 11:28 Message: Refactored the patch to not have a global variable, fixing the threading issue. Applied to master. ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2009-07-21 22:56 Message: Miguel, the patch is sort of fine, but I'll reject it in the current form as it uses isRef, which must not be a global variable, because that breaks compatibility with multithreading... we need to fix that first... ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2009-06-09 12:21 Message: Miguel, can you please attach the patch(es) to this tracker entry? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2796439&group_id=20024 |