I'll admit that using StringIO here feels more pythonic, although SetData can be reused without a reconstructing the class.
I suppose I would prefer having something like MolToSDDataBlock Which can be used in conjunction with MolToMolBlock. I have often found that many times data changes without molecule change so perhaps both could be useful. ---- Brian Kelley > On Oct 3, 2016, at 7:08 AM, Andrew Dalke <[email protected]> wrote: > >> On Oct 2, 2016, at 10:48 PM, Maciek Wójcikowski wrote: >> Yes I get it, but obviously there is no MolFromSDBlock, so one would suspect >> MolFromMolBlock to support both formats. As I understand correctly the only >> way of reading SD from variable is as presented in my example? Or is there >> some marvelous undocumented API? ;) > > Six years ago, Greg Landrum at > http://www.mail-archive.com/[email protected]/msg01436.html > suggested: > > nsuppl = Chem.SDMolSupplier() > nsuppl.SetData(mb) > mol = nsuppl.next() > > This is simpler than passing in a StringIO(). > > I knew about this posting because my own code has MolFromSDBlock() wrapper > layer, and a comment pointing to that URL as explanation. > > >> On Oct 2, 2016, at 11:06 PM, Brian Kelley wrote: >> The general idea, I believe, is that if the format can result in multiple >> molecules a supplier should be used. > > I wrote the function to make it easier to deal with web service input or > database records where the text contains one and only one record in SD > format. This is a proper subset of the SD format, which contains 0 or more > records. > > If there are no records then my function returns a None, so I don't need to > deal with a StopIteration. I don't care if there is more than one record, so > I ignore anything past the first record. > > The use case occurs pretty frequently in my work, so I figured a > MolFromSDBlock() for my own use was worthwhile. > > Cheers, > > Andrew > [email protected] > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, SlashDot.org! http://sdm.link/slashdot > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
