From 33bc9591a8a683f3ee1aa38062a84f5964b76a98 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Tue, 27 Aug 2024 08:45:54 +0200
Subject: [PATCH] fix: show correct ligands in full results output
---
actions/ost-compare-ligand-structures | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 0ecaeb421..255ad34b0 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -635,8 +635,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
for ref_lig_idx in range(shape[0]):
for mdl_lig_idx in range(shape[1]):
state = int(lddtpli_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)])
- target_key = out["reference_ligands"][lig_pair[0]]
- model_key = out["model_ligands"][lig_pair[1]]
+ target_key = out["reference_ligands"][ref_lig_idx]
+ model_key = out["model_ligands"][mdl_lig_idx]
if state == 0:
score = float(lddtpli_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)])
coverage = float(lddtpli_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)])
@@ -707,8 +707,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
for ref_lig_idx in range(shape[0]):
for mdl_lig_idx in range(shape[1]):
state = int(scrmsd_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)])
- target_key = out["reference_ligands"][lig_pair[0]]
- model_key = out["model_ligands"][lig_pair[1]]
+ target_key = out["reference_ligands"][ref_lig_idx]
+ model_key = out["model_ligands"][mdl_lig_idx]
if state == 0:
score = float(scrmsd_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)])
coverage = float(scrmsd_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)])
--
GitLab