On 11/27/2013 02:03 PM, Igor Filippov wrote: > It doesn't have to be there, but it can be. > I believe according to the specs it's the "molecule name", similar to what > one gets at the top of the MDL mol file, > or in SD file property.
Then I think it should be documented someplace to save naive users some WTF? moments. As in "you can *not* insert the output of pybel.Molecule.write(format=X) in a database as is and then expect to find X in there. It may work for some values of X, e.g. inchi. For smiles CC will not match CC\t/mirror/pdb/ftp/ligand_expo/EHN.pdb You have been warned." -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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