[ccp4bb] Issue about cif file of ligand

Hi everyone, My crystal structure contains a ligand and I generated the cif file of the ligand using phenix.elbow from the smiles file of the ligand. The ligand was drawn and the smiles file was generated from https://pubchem.ncbi.nlm.nih.gov//edit3/index.html. My problem is that the double bond (

Re: [ccp4bb] Issue about cif file of ligand

; To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] Issue about cif file of ligand > > Hi everyone, > > My crystal structure contains a ligand and I generated the cif file of the > ligand > using phenix.elbow from the smiles file of the ligand. The ligand was drawn > and > the

Re: [ccp4bb] Issue about cif file of ligand

. > > Cheers, > Robbie > > > -Original Message- > > From: CCP4 bulletin board On Behalf Of Ning Li > > Sent: Monday, April 3, 2023 18:17 > > To: CCP4BB@JISCMAIL.AC.UK > > Subject: [ccp4bb] Issue about cif file of ligand > > > > Hi everyo

Re: [ccp4bb] Issue about cif file of ligand

al Message- > > From: CCP4 bulletin board On Behalf Of Ning Li > > Sent: Monday, April 3, 2023 18:17 > > To: CCP4BB@JISCMAIL.AC.UK > > Subject: [ccp4bb] Issue about cif file of ligand > > > > Hi everyone, > > > > My crystal structure contains a ligan