Coot-0.9.6 was released 2nd July 2021.



Release Notes for 0.9.6

o FEATURE: Middle-mouse and double-clicking on moving atoms is now enabled (for recentre and label)

o FEATURE: -P mode added to pyrogen (no coordinates optimization)

o FEATURE: model_correlation_stats_per_residue_range() added to the API

o FEATURE: Molecular (i.e. not crystallographic) symmetry added

o FEATURE: coot-find-ligand has a mode to merely generate conformers

o FEATURE: added function to the API to flip the side-chain of the active atom of the moving atoms: side-chain-flip-180-intermediate-atoms [Oliver Clarke]

o FEATURE: New program coot-identify-protein, identifies a protein from a poly-ALA fragment and a set of sequences

o CHANGE: Adjust the NBC model once more for 1-4 atoms involving Hydrogen atoms

o CHANGE: Water-water contacts are now considered by default in atom overlap analysis

o CHANGE: Adjust the initial RSR step size (no more wild water refinement)

o CHANGE: Increase the initial step size for refinement for large fragments

o CHANGE: Post-refinement restraints analysis added

o CHANGE: Trans-peptide restraints added/removed as needed for cis-trans conversion of intermediate atoms

o CHANGE: API accept_moving_atoms() can now return the refinement results

o CHANGE: Remove libcheck as a restraints generator option

o CHANGE: Turn off EM-mode for PANDDA maps (Frank von Delft)

o CHANGE: “Residues with missing atoms” function no longer considers OP3. Additionally, missing atom names are written to the terminal (Lothar Essar)

o CHANGE: MMFF94 target geometry now used in minimization in pyrogen by default

o CHANGE: Atom Overlaps optional toolbutton added

o BUG-FIX: Linking (shell) to the Coot executable now works (Marcin Wodjyr)

o BUG-FIX: –ccp4 mode fixed/improved

o BUG-FIX: Clean up bit-rotten chemical feature clustering

o BUG-FIX: rotamer-fit now runs the post-manipulation hook

o BUG-FIX: No longer fail to load scheme scripts if the user-name is not in the passwd file

o BUG-FIX: Better crash-catcher diagnostics (thanks Kevin Cowtan)

o BUG-FIX: Chiral restraints improved in pyrogen (Rob Nicholls)

o BUG-FIX: add-hydrogen-atoms no longer adds a hydrogen atom to an CYS SG if it is linked