On 20/03/14 02:34, Oliver Clarke wrote:
Hi all,
I am getting the following error when trying to invert a chiral center in
certain specific molecules, for example glycerol 3 phosphate (or any
substituted glycerol I’ve tried so far):
In /Library/Coot/share/guile/1.8/gtk-2.0/gtk.scm:
147: 0* [apply #<procedure #f ()> ()]
In unknown file:
?: 1 [#<procedure #f ()>]
In /Library/Coot/share/coot/scheme/coot-utils.scm:
...
3187: 2 (let* ((new-mol #)) (let* (#) (if chem-comp #)) ...)
3204: 3* [set-monomer-restraints #f (# # # # ...)]
/Library/Coot/share/coot/scheme/coot-utils.scm:3204:28: In procedure
SWIG_Guile_scm2newstr in expression (set-monomer-restraints new-residue-name
restraints):
/Library/Coot/share/coot/scheme/coot-utils.scm:3204:28: Wrong type argument in
position 1: #f
Invert chiral center seems to work on other chiral centers, just not this
particular one.
Incidentally, is there any way to specify the absolute stereochemistry at a
given center when using ligand builder/lidia to generate a new ligand?
Hi Oliver,
Thanks. I'd make a logic slip and the failing case was when the
starting residue name started with a number. Fixed in revision 4980.
Paul.
