Dear All,
The Ligand -> FLEV_this_residue option doesn't seem to work - I get an
error message:
No set_atom_type() for this build/compiler
WARNING:: failure to construct rdkit molecule
However, using Extensions -> Lidia -> view in LIDIA does work, provided
the 3-character residue code is unique, i.e., it does not exist in the
CCP4 library. If I have created and loaded a CIF dictionary with the a
code that already existis in the CCP4 library, this works fine for real
space refinement but not here, because LIDIA appears to pick the CCP4
dictionary and then there is an atom name mismatch. For protein-ligand
complexes, DRG or INH are cases in point.
Is there a way to tell LIDIA to use the loaded CIF dictionary instead of
the CCP4 one?
Best regards,
Pedro
--
Industry and Medicine Applied Crystallography
Macromolecular Crystallography Unit
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