My two cents: I'd really like to see a distinction between SMILES -- a non-whitespace containing piece of text describing a molecule -- and a SMILES file -- which is, I guess, a bunch of SMILES, possibly with additional data, combined into one file.
It's not necessarily a bad idea to define a file format for including multiple molecules, along with supplemental data, in a file, but I don't think this is part of SMILES. There are so many possible variations of SMILES files (header or not? SMILES in first column or somewhere else? comment character? delimiter? quoting rules?) that I think we're unlikely to reach any form of consensus that would be generally and broadly useful. If the goal is to get multiple molecules, with extra information, into one file I'd rather see an OpenTDT standard... TDT is an under-utilized (outside of Daylight) format that is quite useful. -greg p.s. Obligatory plug: the RDKit supports, of course, smiles files with many different options as well as TDT files. ------------------------------------------------------------------------------ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
