[Cdk-devel] [ cdk-Patches-2954982 ] The MDLWriter ignored titles when writing a ChemModel

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Patches item #2954982, was opened at 2010-02-19 15:23
Message generated for change (Settings changed) made by shk3
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Category: None
Group: Needs Revision
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Stefan Kuhn (shk3)
>Assigned to: Egon Willighagen (egonw)
Summary: The MDLWriter ignored titles when writing a ChemModel

Initial Comment:
The MDLWriter ignored titles when writing a ChemModel. This fix writes all titles and remarks from the individual AtomContainers to the output.

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>Comment By: Stefan Kuhn (shk3)
Date: 2010-03-05 11:06

Message:
I have changed the test to use contains

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Comment By: Stefan Kuhn (shk3)
Date: 2010-03-05 10:51

Message:
The 80 characters are handled. My patch just sets the property, which is
then written by writemolecule, which handles the 80 characters (and this is
the place to handle it, since the property must not come from my new code).

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Comment By: Egon Willighagen (egonw)
Date: 2010-02-27 17:51

Message:
Regarding the patch, I think it needs to deal with the 80 char max line
length of the title and remark lines in the MDL molfile header block.

Further, I suggest:

- use contains() instead of indexof() in
Assert.assertTrue(output.indexOf("title1; title2")>-1); in the test...


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