The Chemistry Development Kit / Patches / #45 Creating cml with reactions+listmolecules

Creating cml with reactions+listmolecules

#45 Creating cml with reactions+listmolecules

Milestone: Needs_Review

Status: closed

Owner: Egon Willighagen

Labels: None

Branch:

Priority: 5

Updated: 2012-10-28

Created: 2009-05-25

Creator: Miquel Rojas Cherto

Private: No

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.

Discussion

Egon Willighagen - 2009-06-09

Miguel, can you please attach the patch(es) to this tracker entry?

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Miquel Rojas Cherto - 2009-07-21

0001-Added-control-isref-creating-a-CML-with-reaction-a.patch

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Egon Willighagen - 2009-07-21

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...

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Egon Willighagen - 2010-02-27

Refactored the patch to not have a global variable, fixing the threading issue. Applied to master.

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Creating cml with reactions+listmolecules

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#45 Creating cml with reactions+listmolecules

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