Re: [PyMOL] Align in PyMOL via Python script

2023-03-02 Thread Irwin Selvam
Hi, Thanks, that's sorted it. A follow up question is that when printing the results of the align command, I've noticed that the number of cycles seems to max out at 1 regardless of what I set it to - is that because it's reaching convergence after the first cycle? All the best, Irwin ___

Re: [PyMOL] Align in PyMOL via Python script

2023-03-02 Thread Tamas Hegedus
Hi, You probably use the script version. In this case you have to use "print" cmd: align x, 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 20

[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