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CaviTracer - visualization for PyMol and ChimeraX - #2280

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karolamik13 merged 6 commits into
prody:mainfrom
karolamik13:prody__main
Sep 22, 2026
Merged

karolamik13 merged 6 commits into
prody:mainfrom
karolamik13:prody__main

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@karolamik13

@karolamik13 karolamik13 commented Sep 18, 2026 •

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PyMol visualization was already done by Jan from the calcChannels() level (PR2278), but since I created writeVmdCaviTracerScript() in PR2279 to provide a TCL script with automatic visualization of the CaviTracer results, I decided to create analogous functions for both PyMol (using functions created by Jan) and Chimera.

In this pull request, we have two functions:

  • writePyMolCaviTracerScript - generate pdb, cif, and PY file to open CaviTracer objects (channels, pores, etc.) in PyMol
  • writeChimeraXCaviTracerScript - generate pdb, pqr, and cxc files to visualize CaviTracer objects in ChimeraX
cavitracer_figure42 cavitracer_figure41B

@jamesmkrieger jamesmkrieger left a comment

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I haven't managed to have a proper look through it but I trust it's ok

@karolamik13

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I haven't managed to have a proper look through it but I trust it's ok

Thank you, James.

@karolamik13
karolamik13 merged commit b5da318 into prody:main Sep 22, 2026
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2 participants