Bifunctional labels example still doesn’t work

[JoshWort]

I am trying to implement double histidine motif CuNTA labeling in ChiLife, however, the same as reported in #164 of the closed comments (title ‘Bifunctional Label Example Doesn’t Work’, I get an identical error message when parsing to the xl.dSpinLabel function. I have tried to update the rotamer libraries myself using the script update_rotlib.py, as outlined as a solution to the problem. However, this also doesn’t seem to work, and I still get the same error message when trying to run the example 09. I have also tried uninstalling and re-installing chiLife, running inside windows cmd, and Jupyter notebook, but regardless the example still consistently fails. I am using a windows OS, and would greatly appreciate some help with this issue. Thank you in advance for your time.

[mtessmer]

Hi Josh, I just checked and couldn't reproduce the error in #164, however, I did get a different error, which I am fixing with #191. Note that #164 was in fact fixed by #165, however, updating chilife via pip or conda would not have fixed this issue since the fix is in the example directory, not the chilife source code. If you are using old example files, you may still get this error. Additionally, if you were running update_rotlibs.py on the rotamer library files in the chilife rotamer libraries directory, it would not have fixed your issue either, because example_09 uses the rotlibs in the example_09 directory and not the chilife rotamer libraries directory.

Once #191 is merged, I will create a new release. I recommend installing/updating to this release and downloading all new example files/folders, including the rotlib files in the directory of example 09.

Please let me know if this fixes your issue.

[mtessmer]

@JoshWort pypi has been updated with v1.1.6

[JoshWort]

Hi Maxx, thank you for your help. Unfortunately, after updating to the newest example folders/files, and reinstalling ChiLife v 1.1.6 I still get the same error as before (reported in #164). The script does not find the appropriate rotamer library, so there is an issue in the dSpinLabel and dRotamerEnsemble scripts, and even if I run my own script (outside of the example directories) I get the same error.

[mtessmer]

What operating system, python version and package manager are you using?

[mtessmer]

Also are you using any virtual environments?

[JoshWort]

Hi Maxx, I am not using virtual environments (beyond Jupyter notebook, if it counts). My OS is Windows 11, my Python version is 3.12.0, and my package manager is pip.

[mtessmer]

Okay, please shoot me an email: mhtessmer@gmail.com. Let's setup a video call and we will get things working for you