From 4175597e765ac62e4528d960433210c01cdb2c52 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 18 Aug 2023 13:21:25 +0200
Subject: [PATCH] fix: messed up RMSD assignment
---
modules/mol/alg/pymod/ligand_scoring.py | 8 --------
1 file changed, 8 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index bb08a9841..6a9895d6b 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -987,18 +987,10 @@ class LigandScorer:
trg_idx, mdl_idx][main_key1]
out_details1[mdl_cname][mdl_resnum] = data1[
trg_idx, mdl_idx]
- out_main1[mdl_cname][mdl_resnum] = data2[
- trg_idx, mdl_idx][main_key2]
- out_details1[mdl_cname][mdl_resnum] = data2[
- trg_idx, mdl_idx]
# Data2
if mdl_cname not in out_main2:
out_main2[mdl_cname] = {}
out_details2[mdl_cname] = {}
- out_main2[mdl_cname][mdl_resnum] = data1[
- trg_idx, mdl_idx][main_key1]
- out_details2[mdl_cname][mdl_resnum] = data1[
- trg_idx, mdl_idx]
out_main2[mdl_cname][mdl_resnum] = data2[
trg_idx, mdl_idx][main_key2]
out_details2[mdl_cname][mdl_resnum] = data2[
--
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