PS: CIF can be converted to PDB easily using (for instance) gemmi:
$ gemmi convert OEX.cif OEX.pdb
All available options can be listed using:
$ gemmi convert -h
Be aware that an output PDB file will have issues for 5-letter-code
monomers as the PDB format can accommodate only monomer codes up to
Dear Guenter,
The old CCP4i interface is not supported. Please try to use AceDRG in
CCP4i2 or CCP4Cloud or run it from command line. There have been
actually many changes in the last years related to ligands in general
(e.g. monomer codes with 5 characters, necessity of the mmCIF file
format,
Dear Guenter,
Acedrg has stopped producing the final output files of pdb format since
CCD/PDB introduced 5-letter ligand code, because pdb format could not
handle with that. However, it seems there are still strong requests for
the output pdb files, acedrg will produce pdb files when the ligan
Dear all,
I have a strange acedrg error. I usually run via command line for a set
of smiles.
If I run it from command line, the job runs, but acedrg writes only a
cif and not a pdb anymore.
If I run acedrg from the gui (ccp4i old gui) I get for any input (smiles
or cif) an error:
..
