Random result of ifp?

[tom832]

When I use prolif to analyze the ifp of following receptor and ligand, it gave me different ifp results.
So is there any random module or algorithm in proliferation?
BTW, I use plf.Fingerprint(count=True) in my code.

receptor file: 7en8_clean_H.pdbfixer.pdb.txt

ligand file:7en8_lig_H.sdf.txt

[cbouy]

Well at least not intentionally. I gave your files a go and the results for 10 repeats are the exact same, are you sure you tried on the same python installation? Which version are you using?

[tom832]

I found it might be the random positions of added H with pdbfixer I used.
Have you ever found this issue? or how can I get solid added Hs‘ positions?

[cbouy]

Ah right, then yes different H positions are going to affect the HBond detection.
Can't offer support for pdbfixer though, but hopefully there's a random seed that you can set there to help with that