Dear Tristan, Thank you very much for the announcement and for sharing the updates on ISOLDE 1.12. These new command-line features and validation tools sound very useful, especially for checking whether models are simulation-ready and for improving the workflow in ChimeraX/ISOLDE. Best regards, Hiep ------------------------------------------------------------------------------- NGUYEN DINH HIEP, D.V.M, M.Sc. Ph.D. student Obihiro University of Agriculture and Veterinary Medicine. Inada-cho, Obihiro, Hokkaido 080-8555, JAPAN Mobile: (+81) 90 6444 2568 E-mail: ndhiep2412@gmail.com s23180053@st.obihiro.ac.jp hiepnd@ibt.ac.vn -------------------------------------------------------------------------------- On Sat, 27 Jun 2026 at 00:21, Tristan Croll via ChimeraX-users < chimerax-users@cgl.ucsf.edu> wrote:
Hi all,
I'm happy to announce that ISOLDE 1.12 is now released, for use with ChimeraX 1.12. A few new developments: - courtesy of Alexis Rohou, new "isolde preflight", "isolde validate", "isolde status", "isolde add disulfides", "isolde clear altlocs" and "isolde load parameters" command sets. The first three are explicitly read-only: they make no changes to the model state - they just help check if the model is simulation-ready, report standard geometric validation stats, or the current simulation/no simulation status of ISOLDE itself. The remainder add command-line access to features that were previously GUI-only, bringing things more in line with ChimeraX standards. - one for the expert users (as a stepping-stone to better things later): you can now use the command "setattr {residue} isolde_template_name {template name}" to tell ISOLDE to skip automatic template assignment and apply the specified MD template for simulation purposes. Should be of particular use for those who are experimenting with covalent ligands. - in a similar vein, custom-user-loaded ffXML templates will now be respected for polymeric residues (previously, they could only be applied to ligands). Also, loading a template of the same name will now override the previous template rather than failing. - A few minor tweaks and bugfixes (mainly to the Ramachandran plot).
Best, Tristan
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