WaterBridge not avaiable

[Gixxdd]

Hi prolif developers, good afternoon! I'm using prolif for my paper and I'm getting an error that says: ---------------------------------------------------------------------------
NameError Traceback (most recent call last)
Cell In[17], line 2
1 # for docking poses, replace water_selection with water_mol
----> 2 fp = plf.Fingerprint(
3 ["WaterBridge"], parameters={"WaterBridge": {"SOL": water_selection, "order": 3}}
4 )
227 unknown = unsafe.symmetric_difference(_INTERACTIONS.keys()) & unsafe
228 if unknown:
--> 229 raise NameError(
230 f"Unknown interaction(s) in {varname!r}: {', '.join(unknown)}"
231 )

NameError: Unknown interaction(s) in 'interactions': WaterBridge

---

I'm trying to use the waterbridge package but I'm having trouble making it work, and I already got to use Prolif, so the package should be okay. Can you help me? I'm using anaconda for the prolif enviroment. Thank you!

[Gixxdd]

I figured it out. You need to create a conda environment with the prolif version: prolif-2.1.0a1, then he recognizes the water bridges.

[cbouy]

Hi @Gixxdd and apologies for the late reply!
As you've already figured out, the WaterBridge interaction is not yet fully released (only available as a prerelease on PyPI for now) while it undergoes some more testing.
If you have any feedback on this new version please don't hesitate to come back here or open another discussion

[Gixxdd]

Thank you so much, prolif is amazing!