[Cdk-devel] [ cdk-Patches-2796439 ] Creating cml with reactions+listmolecules

[SourceForge.net <no...@so...>]

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