On 27 Jan 2012, at 05:10, Paul Emsley wrote: > On 26/01/12 21:48, Ezra Peisach wrote: >> Personally, I like the ability to at least have a sanity check of the >> HETNAM with the dictionary - and if they do not match - do not use >> it... Assuming people provide a unique name in their dictionary - even >> if it is FOO1, FOO2, etc - this could catch the issue. This assumes >> that the refinement programs output such information. > > I agree with this (except that, AFAICS, it is an issue for restraints > generation, not refinement programs)
As a restraints-generation person, I agree. Of course, dictionaries don't have a HETNAM field; there's chem_comp.id, chem_comp.name, chem_comp.three_letter_code and the list of things in _chem_comp.pdbx_synonyms. Producing CIF files with chem_comp.id not equal to chem_comp.three_letter_code seems likely to be very confusing at this stage, so my inclination would be to check that HETSYN in the PDB file matches one of the entries in _chem_comp.pdbx_synonyms . Tom
