[PyMOL] Displaying internal cavities as a surface or a mesh

2021-04-01 Thread Irwin Selvam
Hi, Apologies if this is a rudimentary question. I'd like to display an internal binding pocket around a compound as a surface (or mesh). I don't need to detect the presence of a cavity but simply show its approximate boundaries. 1. Is there a way to display the cavity as a surface about

Re: [PyMOL] Align in PyMOL via Python script

2023-03-02 Thread Irwin Selvam
y output: ... Executive: RMSD =4.030 (10847 to 10847 atoms) cmd: print(cmd.align("x", "y")) output: (4.0296430587768555, 10847, 5, 24.87837028503418, 13476, 1234.0, 1192) Bests, Tamas On 2023. 03. 02. 8:54, Irwin Selvam wrote: Hi, I would like to run the Align Python

[PyMOL] Align in PyMOL via Python script

2023-03-02 Thread Irwin Selvam
Hi, I would like to run the Align Python script found on the Align page of the PyMOLwiki (https://pymolwiki.org/index.php/Align). I've tweaked it slightly for my uses and it seems to run fine on PyMOL 2.5.0 but according to the wiki it should output a list of results (RMSD etc) in the internal