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
>
> [log in to unmask]
>
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>
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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:[log in to unmask]
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