bytedance / bytedance/Protenix

Issue with stereochemistry

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#33 3 comments 0 reactions 0 assignees View on GitHub
Dominant language
Python
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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!

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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

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