Hi Stefanie,
If you could run from command-lines, it will be easy to solve this
problem.
try from command-line, type
acedrg -i "your_smiles_string" -r your_3_letter_code -o
your_out_file_name
For example,
acedrg -i "C[C@@H](C(=O)O)N" -r UNL -o UNL
You will get a file called UNL.cif, which should be ok for the
refinement.
Best wishes,
Fei
On 2024-04-25 13:01, FREITAG-POHL, STEFANIE wrote:
Hi all,
I have trouble adding a ligand with AceDRG in CCP4i2 into my
refinement:
I put in a smilesstring and the ligand is written ok, but since I can
only chose already 'taken' 3-letter-codes the refinement always
crashes as there is a clash with existing library entries.
Is there any way around this? How do I add a novel ligand?
Thanks so much for your help.
Best wishes,
Stefanie
Dr. Stefanie Freitag-Pohl (she/her)
Durham University
Department of Chemistry
South Road, Durham
DH1 3LE
United Kingdom
0191 334 2596
stefanie.freitag-p...@durham.ac.uk
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--
Dr. Fei Long
Structural Studies Division
UKRI Laboratory of Molecular Biology
Francis Crick Avenue,
Cambridge Biomedical Campus,
Cambridge
CB2 0QH UK
Email:fl...@mrc-lmb.cam.ac.uk
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