Hi all CDK users,
Is there any way to get the SMILESWriter to output the names of the molecules
as well and not only the smiles?
The SMILESReader reads the names just fine, but when writing I can't get them
to be written, the names are set as properties of the AtomContainers using both
CDKConstants.TITLE and SMIdbNAME.
I checked the source code and this might just be missing functionality, anyone
care to verify that?
CDK version used, 1.4.8. But I cannot see any difference in the SMILESWriter
code to the newer versions that would affect molecule names being or not being
written.
Regards,
Patrik Rydberg
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Patrik Rydberg, Associate Professor, Ph.D.
Biostructural Research Group
Department of Drug Design and Pharmacology
Faculty of Health and Medical Sciences
University of Copenhagen
DK-2100 Copenhagen
http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/
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