0.3.1

• Improvements to loading and viewing pockets
• Added pharmacophore screening
• Improved ADME inference
• Added ribbon/cartoon mesh

0.3.0

• ADME/tox prediction via ML
• Can create pockets from protein hetero residues and atoms
• Misc UI updates
• Pharmacophore features in the editor

0.2.5

• Added small molecule alignment
• Improvements to the sidebar
• Can color molecules in contrast with each other
• Can open and save XTC trajectory files
• Improvements and fixes to saving and loading MD trajectories
• Improvements to the mol editor

0.2.4

• Renamed to Molchanica
• Many improvements to the molecule dditor
• SAS meshes can now be colored like atoms
• Rebuilt the GUI for the ORCA interface
• Improvements to thermostat behavior in MD
• Faster water init
• Moved open/close/selection mol entries to a new sidebar.

0.2.3

• Can run MD on arbitrary small organic mols without loading special data
• Fixed hangs when unminimizing after a while
• Fixed energy injection from bonded forces and shake/rattle
• Hotkeys and mouse actions no longer affect the application if the cursor leaves the window
• Revamped DNA/RNA adding, and it now works with MD
• Added ORCA integration
• Fixes to the thermostats
• UI improvements
• Added support for XYZ files

0.2.2

• Fixed water initialization. Now starts with an accurate temperature, and generates most or all of the expected number of molecules. Initializes the sim with hydrogen bond networks built
• Fixed the CSVR thermostat.
• Many small UI improvements
• Can infer Partial charge and FF type for arbitrary small organic molecules using ML
• Load Geostd data in a thread so it doesn't block the UI
• Can select bonds
• Added better metadataviewer
• Can view and open recent mols
• Work on Docking

0.2.1

• Many small improvements to the user experience
• Added the start of a mol editor
• Improvements to the dynamics algorithms, and a number of fixes for it.
• Initial lipid support
• Text overlays on atoms and mols
• Fixes to electron density viewing

0.2.0

Many improvements, including:

• Start to MD for simple cases
• Many UI improvements
• Multiple ligands
• Lipids

0.1.5

• Enabled CUDA in the distributed binaries (One binary now works for both)
• Packaged Gemmi with the binaries, and set up so it can use that vice on the Path
• Several UI and UX changes, including UI rearrangement to be more organized, and more hover texts
• Fixed a longstanding drag+drop=freeze bug.
• Cleanup/polish on viewing electron density, and uspport for MTZ.

0.1.4

• Many improvements and fixes to MD. Basically works for ligands and docking scenarios
• Improved integration with our FRCMOD and Mol2 database, to automatically download FF params
• Misc UI and UX improvements
• Misc improvements to automatically loading molecules of interest.
• New icon