In the absence of expert reply, my naive suggestion is: just make a 3-letter code up using elbow.get_new_ligand_code command-line tool. I can see this as three steps: - run elbow.get_new_ligand_code to get 3-letter code; - edit ligand PDB file to replace LIG with the new code; - run elbow with the new PDB file. Note, PDB file is a poor file to specify chemistry, use SMILES strings if possible instead. Pavel On 4/6/15 10:06 AM, Tarek DawoD wrote:
Dear All
if i have pdb file for CdCl2, how could i generate cif file (to use later in phenix.refine) from that using readyset or elbow or any other tool. i could not find 3 letter could for CdCl2.
COMPND UNNAMED AUTHOR GENERATED BY OPEN BABEL 2.3.1 HETATM 1 CD LIG 1 0.994 8.428 20.546 1.00 0.00 Cd HETATM 2 CL1 LIG 1 -0.441 6.507 20.373 1.00 0.00 Cl HETATM 3 CL2 LIG 1 3.190 7.731 21.231 1.00 0.00 Cl END
Thank you for Help. regards TK_DawoD
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