Hi Pascal
When you say you want a "cif file" do you want the output model from
ReadySet! to be in mmCIF or do you want restraints in CIF format?
ReadySet! will do the latter for unknown ligands but will not read model
mmCIF or write it.
Cheers
Nigel
---
Nigel W. Moriarty
Building 92-4-431M1, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Email : [email protected]
Web : CCI.LBL.gov
ORCID : orcid.org/0000-0001-8857-9464
On Wed, Apr 1, 2026 at 10:28 AM Pavel Afonine
Hi Pascal,
Okay, I gave it a try. I don't even see an option in ReadySet!'s GUI to output a model in mmCIF.
So my next instinct was to supply a model in mmCIF and expect it to take that as a signal to output it as mmCIF. Nope, it still outputs PDB.
We must be missing something. Let's see what Nigel says. Enabling it to output mmCIF (if not there yet!) is no more than a 10-minute exercise (including adding tests).
Now I wonder what happens if input mmCIF has long residue names..
Pavel
On 4/1/26 09:37, [email protected] wrote:
Hi,
Is it possible to get a cif file as an output when using the ReadySet gui ? What is "Output file base" ? If I precise "output.cif" the program seems not to be happy !
Thanks,
Pascal _______________________________________________ phenixbb mailing list -- [email protected] To unsubscribe send an email to [email protected] Unsubscribe: phenixbb-leave@%(host_name)s
phenixbb mailing list -- [email protected] To unsubscribe send an email to [email protected] Unsubscribe: phenixbb-leave@%(host_name)s