bug in pyscreener-1.2.0 about pyscreener HOT 4 CLOSED

you should change pyscreener/main.py correspondingly！

dude...

from pyscreener.

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

from pyscreener.

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.

from pyscreener.

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

from pyscreener.