My apologies, I just tested it without the comment & it works fine. Maybe it was a bug once upon a time, and it was fixed.
Cheers -- Ian On 30 November 2011 16:16, Garib N Murshudov <ga...@ysbl.york.ac.uk> wrote: > > If refmac requires comment after chem_comp it is a bug. It needs to be fixed. > I will try to fix it for next version - 5.7 series. > > Garib > > > > On 30 Nov 2011, at 16:08, Ian Tickle wrote: > >> Note that the _chem_comp and _chem_comp_tor blocks are formatted the >> same way if there's only one compound/torsion resp. e.g.: >> >> _chem_comp.id XXX >> _chem_comp.three_letter_code XXX >> _chem_comp.name XXX >> _chem_comp.group . >> _chem_comp.number_atoms_all 7 >> _chem_comp.number_atoms_nh 4 >> _chem_comp.desc_level . >> # >> >> _chem_comp_tor.id other-001 >> _chem_comp_tor.atom_id_1 CL >> _chem_comp_tor.atom_id_2 C >> _chem_comp_tor.atom_id_3 N >> _chem_comp_tor.atom_id_4 H1 >> _chem_comp_tor.value_angle 0.0 >> _chem_comp_tor.value_angle_esd 1000000.0 >> _chem_comp_tor.period 10 >> >> Just as a matter of interest, I take it that Refmac, Libcheck, >> Sketcher etc all accept this fprmat? I agree that if it's using a >> proper CIF reader it should be able to handle this without blinking. >> I'm pretty sure Refmac doesn't (or didn't when I tested it some time >> ago, maybe it's been fixed), because it requires that the _chem_comp >> block (only) be terminated by a comment line (as in the example): >> that's definitely not in the spec. >> >> Cheers >> >> -- Ian >> >> On 30 November 2011 15:34, Judit Debreczeni <judit.debrecz...@gmail.com> >> wrote: >>> On 30 November 2011 15:06, Paul Emsley <paul.ems...@bioch.ox.ac.uk> 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. >>> > >
