likun1212
commented
2 years ago you should change pyscreener/main.py correspondingly！
dude...
Closed likun1212 closed 2 years ago
likun1212
commented
2 years ago you should change pyscreener/main.py correspondingly！
dude...
davidegraff
commented
2 years ago Hi @likun1212,
I’m sorry there are bugs in the code, but that’s the name of the game with OSS. I’m only one person responsible for maintaining both of these repositories on top of my other commitments. I really don’t appreciate the tone you’re taking here- not to mention you’ve provided no details about the package versions or the config files you’re using. I’m doing the best I can, and you’re more than welcome to help out by opening up a PR or inspecting the issue further. It looks like this is an issue in the MolPAL code rather than pyscreener, and pyscreener/main.py isn't even the source of your error. Making changes there won't fix your issue. I suggest you reopen this issue on the MolPAL repo and provide more details.
-david
likun1212
commented
2 years ago I apologize. but this is type of bug that can be avioded by a simple test. I mean it can can't pass the test example(test_vina.ini) that you provide.
I dont't think it is a bad idea that test before publishing.
connorcoley
commented
2 years ago Hi @likun1212 , you might be interested in looking at specific dated release of either repo. Since they are two packages that serve independent functions (although they complement each other and can be used together), the main/development branches might not always be synchronized. It looks like David's brought the current versions to the same state now
below is the emg, i have no idea what is it, any idea?
#################################################################### Traceback (most recent call last): File "/work/home/aixplorerbio_wz/ylk/molpal-main/run.py", line 71, in
main()
File "/work/home/aixplorerbio_wz/ylk/molpal-main/run.py", line 51, in main
explorer = Explorer(path, params)
File "/work/home/aixplorerbio_wz/ylk/molpal-main/molpal/explorer.py", line 148, in init
self.objective = objectives.objective(kwargs)
File "/work/home/aixplorerbio_wz/ylk/molpal-main/molpal/objectives/init.py", line 9, in objective
return DockingObjective(objective_config, *kwargs)
File "/work/home/aixplorerbio_wz/ylk/molpal-main/molpal/objectives/docking.py", line 51, in init
self.virtual_screen = ps.virtual_screen(
File "/work/home/aixplorerbio_wz/miniconda3/envs/molpal/lib/python3.8/site-packages/pyscreener/docking/init.py", line 88, in virtual_screen
return DockingVirtualScreen(get_runner(software), args, **kwargs)
TypeError: init() takes from 6 to 16 positional arguments but 18 were given