On 11/27/2013 02:47 PM, Igor Filippov wrote: > It is documented in the Daylight specs (the main authority on SMILES): > http://www.daylight.com/dayhtml/doc/convert/ > > > - When converting to SMILES, isomeric SMILES, SMARTS or SMIRKS formats, > the unique ID is written after the SMILES, isomeric SMILES, SMARTS or > SMIRKS, e.g, c1ccccc1 BENZENE or [C,Br][C;v4] QUERY1.
So opensmiles folks are mistaken when they say on http://www.opensmiles.org/spec/open-smiles-4-output.html "The optional whitespace character and data that follows it are not part of the SMILES specification". Whatever, as a programmer I'm really dealing with specifically smiles, or inchi -- I'm dealing with pybel.Molecule.write(), OBFormat, and formats section of the docs. There's nothing there about there being a part of smiles that's "unique ID" in daylight and "trailing garbage" from dusk till dawn. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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