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

Altos Labs UK Limited | England | Company reg 13484917  

Registered address: 3rd Floor 1 Ashley Road, Altrincham, Cheshire, United Kingdom, WA14 2DT

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