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
