bytedance / bytedance/Protenix
Issue with stereochemistry
- Dominant language
- Python
- Stars
- 2.1k
- Forks
- 310
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Description
Hello,
I am performing docking experiments with various sugars (glucose, galactose and mannose) using the web server. I see inversion of the stereochemistry, which I do not see with other docking tools (Chai-1, diffdock). As such, I was wondering if there is a way to set up protenix to avoid this inversion. I do not have a computational background and may just be unaware of how to properly configure protenix.
Thanks!
Contributor guide
Research direction
The issue names no files or tests; start by reproducing the web-server run with glucose, galactose, and mannose, then compare the resulting stereochemistry with the reported behavior. Done means determining whether a supported Protenix configuration prevents the inversion, or documenting the limitation and required setup.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics
- Issue type
- Bug
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100