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...)
Anyway, it's something that I should fix. I'll add it for 0.7.
Paul.
