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Plip shows same Hydrogen Bond twice (Donor and Acceptor switched) #123

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PhiCMS opened this issue Mar 8, 2022 · 0 comments · Fixed by #151
Open

Plip shows same Hydrogen Bond twice (Donor and Acceptor switched) #123

PhiCMS opened this issue Mar 8, 2022 · 0 comments · Fixed by #151
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PhiCMS commented Mar 8, 2022

PDB: 5REH
UID: 5REH:AWP:A:404 // Error 404 :´D

Using the web service in full default mode I found that for the given PDB one H-Bond is "wrongly" detected. Its basically appearing twice towards residue 166A but with Donor and Acceptor switched. Donor angles differ (expected), D-A distance is same, and H-A distance differs.
@fkaiserbio fkaiserbio added the bug label Apr 7, 2022
kalinni added a commit to kalinni/plip that referenced this issue Mar 26, 2024
@kalinni
Fix HBond acceptor detection for ligands
39ea12b 
Ligand structures in PLIP do not contain hydrogen, which affects HBond donor/acceptor identification.

For donor identification, the atoms of the full structure with hydrogens is used, for acceptor identification this mapping was missing so far. This commit fixes the issue and closes pharmai#123.
@kalinni kalinni mentioned this issue Mar 26, 2024
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Fixes a mistake in hydrogen bond acceptor identification kalinni/plip
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@fkaiserbio @PhiCMS