From 6a1076e9b2c62a9c3ca09dfe98ece6d718668bb3 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 17 Feb 2023 13:11:42 +0100
Subject: [PATCH] doc: SCHWED-5783 note about symmetry assignment for RMSD
---
modules/mol/alg/pymod/ligand_scoring.py | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index fa20a448c..8a249b143 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -756,7 +756,9 @@ class LigandScorer:
* `lddt_pli`: the lDDT-PLI score value.
* `rmsd`: the RMSD score value corresponding to the lDDT-PLI
- assignment. This may differ from the RMSD-based assignment.
+ chain mapping and assignment. This may differ from the RMSD-based
+ assignment. Note that a different isomorphism than `lddt_pli` may
+ be used.
* `lddt_bs`: the lDDT-BS score of the binding site.
* `lddt_pli_n_contacts`: number of total contacts used in lDDT-PLI,
summed over all thresholds. Can be divided by 8 to obtain the number
--
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