From b4978ef2c8fb37b9c6ef3f91f7e54301575a5970 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Mon, 23 Jan 2023 13:32:21 +0100
Subject: [PATCH] feat: SCHWED-5783 skip confusing local lDDT values
---
modules/mol/alg/pymod/ligand_scoring.py | 4 +---
1 file changed, 1 insertion(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index f6370d182..c00374c10 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -448,7 +448,6 @@ class LigandScorer:
# bb_rmsd = float("inf")
self._lddt_pli_full_matrix[target_i, model_i] = {
"lddt_pli": 0,
- "lddt_local": None,
"lddt_pli_n_contacts": None,
"rmsd": rmsd,
# "symmetry_number": i,
@@ -485,8 +484,7 @@ class LigandScorer:
if global_lddt > best_lddt:
self._lddt_pli_full_matrix[target_i, model_i].update({
"lddt_pli": global_lddt,
- "lddt_local": local_lddt,
- "lddt_pli_n_contacts": lddt_tot / 8,
+ "lddt_pli_n_contacts": lddt_tot,
})
def _find_ligand_assignment(self, mat1, mat2):
--
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