BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.
https://bradyajohnston.github.io/MolecularNodes/
GNU General Public License v3.0
905 stars 84 forks source link

Ligand / Lipid Name capture #510

Closed BradyAJohnston closed 4 months ago

BradyAJohnston commented 5 months ago

When importing particularly MD trajectories, there are often quite a variety of residue names for water, lipids, ligands, ions and the like.

While currently there is mostly just matching against a pre-defined dictionary of ligand / residue names - for conversion to integer values. While this mostly works, it ends up in constantly chasing different names from different forcefields and simulation systems. A more general purpose method for capturing any unknown items and adding nodes to select them is probably the way to go. Potentially above 1000 can be 'general purpose' residue name storage, for whatever comes our way.

BradyAJohnston commented 4 months ago

Implemented in #466 with live selections, parsing and handling is no longer required as MDA selection strings can just be used.