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 <tdudgeon...@gmail.com> 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 > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 ImpactStory: https://impactstory.org/u/egonwillighagen ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
