Apart from --addoutindex I think that's right. I'm not sure how we would implement that in any case, though suggestions are welcome. Can you give a specific example of what you want to do? Where are these identifiers coming from?
On the other hand, it's straightforward to do it from Python. As you loop over the molecules you can add whatever fields you want. On Tue, 14 Apr 2020, 06:48 Bennion, Brian via OpenBabel-discuss, < openbabel-discuss@lists.sourceforge.net> wrote: > Hello > After reading the docs I think that adding individual properties to > individual molecules in a multi molecule sdf files is probably not > possible? > I have an sdf file with 500k molecules and I would like to add a little > unique identifier that isn’t a supported descriptor to each molecule and > then write out the altered sdf file. > The brute force way would be to output each molecule operate on it and > then cat them all together. > Thoughts > > Brian > > > --- > Sent from Workspace ONE Boxer <https://whatisworkspaceone.com/boxer> > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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