From d6d2e258cb4fd2d2ad2b2ec9648fde691b45c931 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Mon, 23 Jan 2023 13:33:02 +0100
Subject: [PATCH] feat: SCHWED-5783 report qualified name in mapping
---
modules/mol/alg/pymod/ligand_scoring.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index c00374c10..2bd85b694 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -540,7 +540,7 @@ class LigandScorer:
trg_idx, mdl_idx = assignment
mdl_lig_qname = self.model_ligands[mdl_idx].qualified_name
self._rmsd[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["rmsd"]
- self._rmsd_assignment[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["target_ligand"]
+ self._rmsd_assignment[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]["target_ligand"].qualified_name
self._rmsd_details[mdl_lig_qname] = self._rmsd_full_matrix[trg_idx, mdl_idx]
def _assign_ligands_lddt_pli(self):
@@ -559,7 +559,7 @@ class LigandScorer:
trg_idx, mdl_idx = assignment
mdl_lig_qname = self.model_ligands[mdl_idx].qualified_name
self._lddt_pli[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["lddt_pli"]
- self._lddt_pli_assignment[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["target_ligand"]
+ self._lddt_pli_assignment[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]["target_ligand"].qualified_name
self._lddt_pli_details[mdl_lig_qname] = self._lddt_pli_full_matrix[trg_idx, mdl_idx]
@property
--
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