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ProteinMotion 0.11.0 — ligands, ions, and side chains

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@pdpppd pdpppd released this 23 Sep 02:46
v0.11.0
aeeca2b

ProteinMotion 0.11.0 adds ligands, ions, and side chains drawn as ball-and-stick over cartoons and ribbons.

python -m pip install --upgrade proteinmotion
  • Ligands and ions by default. Atoms outside the traced chains (ligands, metal ions, and loaded waters) now appear with the cartoon. Use protein.hide_atoms() or region.hide_atoms() to remove them.
  • Side chains and any atoms. ShowSideChains, HideSideChains, ShowAtoms, and HideAtoms animate atoms in or out, with residue_delay, reverse, and easing. Side chains join the cartoon at Cα.
  • New selectors. select(ligands=True), ions=True, water=True, resname="ATP", and within=4.0, of=region.
  • Colors. Heteroatoms use element colors over a cartoon; carbons keep the cartoon color. Ions draw 1.3× larger.
  • Works with the native renderer and Blender EEVEE.

Rendering change: scenes with ligands or ions render differently from 0.10.1, because those atoms now appear on cartoons by default.

Validation: 198 tests passed on Apple silicon with EEVEE enabled; five NVIDIA-only tests were skipped. A fresh installation of the release wheel passed dependency, CLI, packaged-resource, starter-scene, and skill checks, then rendered and decoded a Metal/VideoToolbox movie.

Guide: ligands, ions, and side chains · Example film script · Validation details

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