On 30 November 2011 15:06, Paul Emsley <[email protected]> wrote: > On 30/11/11 10:52, Judit Debreczeni wrote: >> >> Grade (from Global Phasing) produces cif files with non-loop_ >> descriptions of chiral restraints, e.g.: >> >> _chem_comp_chir.comp_id INH >> _chem_comp_chir.id chir_01 >> _chem_comp_chir.atom_id_centre C1 >> _chem_comp_chir.atom_id_1 C >> _chem_comp_chir.atom_id_2 C2 >> _chem_comp_chir.atom_id_3 O >> _chem_comp_chir.volume_sign negativ >> >> >> This format seems correct to me and actually makes a lot of sense if >> there is only one chiral centre in the molecule. >> >> Coot, however, ignores such records entirely, so the chirality remains >> unrestrained, cannot be edited in the restraints editor or flipped by >> a keystroke. Using 0.7-pre-1 (revision 3792) [with guile 1.8.7 >> embedded] [with python 2.7.0 embedded]. >> >> Bug? Oversight? Feature? >> >> > > Oversight. I didn't think that anyone would be so contrary as to format > their chirality in such a way (it seems to me that they must have gone out > of their way to do so - I wonder why...) >
Contrary? -- We are talking about the genuine and vanilla RCSB cif parser which I thought should be the gold standard? > Anyway, it's something that I should fix. I'll add it for 0.7. > Thanks. JED.
