On Tue, Mar 15, 2011 at 2:01 PM, Jules Kerssemakers
<j.kerssemak...@cmbi.ru.nl> wrote:
> Splitting the MDL-reader into an SDF and MOL-reader is probably the
> least-confusing, spec-wise, but it smells of a lot of functionality
> duplication. after all an SDFile is just a repeated molfile, with optionally
> some "stuff" pasted in-between.
The SDFReader can use the MDLV2000 molfile reader, very much like the
IteratingSDFReader is doing too... (And the MDL RXN Readers, etc :)
> This isn't the first time I've heard people use SDF-files as
> "extended-MOL-files" with only one molecule, so it might be easier to just
> have the IMolecule-reader also read the properties but throw an
> EOF-exception when called a second time.
I'll do that anyway. I'll write up a unit test first.
> (e.g. throw new EofException("This function is intended to only read one
> single molecule from an MDL-format file. To read multiple files, please use
> the IChemFile-read method"); // or something to that effect)
Looks good to me! Want to convert that into a git patch? :)
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
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