One possibility might be to use the value of IChemObject.getID() for the
title line.
Not sure if that would be a good or a bad idea. But I tried it and it
doesn't work.
Another thing I noticed is that CDK has a bad habit of adding an empty
cdk:Remark property for no particular reason.
But if you know about this then you can remove it before exporting so
its not a major problem.
Tim
On 24/06/2017 15:45, Egon Willighagen wrote:
Mmm... I'd consider that a regression, as that was the intended behavior...
John, do you agree we should restore that behavior, or do you have a
better solution?
Egon
On Sat, Jun 24, 2017 at 4:23 PM, Tim Dudgeon <[email protected]> wrote:
Hi All,
I'm needing to write the title line (the first line in the record) for MDL
formats.
I'm using SDFWriter.write(mol) to write out the SD file.
I've found that you can do this be setting the property CDKConstants.TITLE
(which has a value of "cdk:Title") of the IAtomContainer to the value you
want in the title line , but you also get this written as a SD file
property, which is not what I want.
Is there a way of better controlling this?
Tim
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