From d2fbbd736418ad38b7898b753bdede394ebdf2d7 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Thu, 26 Jan 2023 16:03:35 +0100
Subject: [PATCH] feat: SCHWED-5783 add transform to output
---
modules/mol/alg/pymod/ligand_scoring.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 5739ffd47..008719d18 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -437,6 +437,7 @@ class LigandScorer:
"chain_mapping": binding_site.GetFlatChainMapping(),
"lddt_bs": binding_site.lDDT,
"bb_rmsd": binding_site.bb_rmsd,
+ "transform": binding_site.transform,
"bs_num_res": len(binding_site.substructure.residues),
"bs_num_overlap_res": len(binding_site.ref_residues),
"target_ligand": target_ligand,
@@ -464,6 +465,7 @@ class LigandScorer:
"chain_mapping": binding_site.GetFlatChainMapping(),
"lddt_bs": binding_site.lDDT,
"bb_rmsd": binding_site.bb_rmsd,
+ "transform": binding_site.transform,
"bs_num_res": len(binding_site.substructure.residues),
"bs_num_overlap_res": len(binding_site.ref_residues),
"target_ligand": target_ligand,
@@ -664,6 +666,7 @@ class LigandScorer:
* `bs_num_overlap_res`: number of residues in the model overlapping
with the target binding site.
* `bb_rmsd`: the RMSD of the binding site backbone after superposition
+ * `transform`: transformation to superpose the model onto the target
* `target_ligand`: residue handle of the target ligand
* `model_ligand`: residue handle of the model ligand
* `chain_mapping`: local chain mapping as a dictionary, with target
@@ -717,6 +720,7 @@ class LigandScorer:
with the target binding site.
* `bb_rmsd`: the RMSD of the binding site backbone after superposition.
Note: not used for lDDT-PLI computation.
+ * `transform`: transformation to superpose the model onto the target
* `target_ligand`: residue handle of the target ligand
* `model_ligand`: residue handle of the model ligand
* `chain_mapping`: local chain mapping as a dictionary, with target
--
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