From 087f6bbe0daeb81d12fab2e33fb0d2cfafb2b7eb Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Tue, 20 Aug 2024 11:25:59 +0200
Subject: [PATCH] fix: report disconnected rather than single_ligand_issue
This was a problem in CASP16 models L4004LG020_1F where all the model
ligands were disconnected but that was not picked up properly
---
modules/mol/alg/pymod/ligand_scoring_base.py | 14 +++++++-------
1 file changed, 7 insertions(+), 7 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring_base.py b/modules/mol/alg/pymod/ligand_scoring_base.py
index 67ad4b61f..eeb092d45 100644
--- a/modules/mol/alg/pymod/ligand_scoring_base.py
+++ b/modules/mol/alg/pymod/ligand_scoring_base.py
@@ -626,7 +626,7 @@ class LigandScorer:
"Ligand was already assigned to an other "
"model ligand (different stoichiometry)")
- # maybe its a symmetry issue?
+ # maybe it's a symmetry issue?
if 2 in tmp:
return self.state_decoding[2]
@@ -634,12 +634,12 @@ class LigandScorer:
# target counterpart.
if 6 in tmp:
mdl_idx = np.where(self.state_matrix[trg_lig_idx,:]==6)[0]
- # we're reporting everything except disconnected error...
- # don't ask...
for i in mdl_idx:
if self.model_ligand_states[i] == 0:
raise RuntimeError("This should never happen")
- if self.model_ligand_states[i] != 4:
+ if self.model_ligand_states[i] != 4 or len(tmp) == 1:
+ # Don't report disconnected if only 1 model ligand is
+ # disconnected, unless that's the only reason
return self.state_decoding[self.model_ligand_states[i]]
# get rid of remaining single ligand issues (only disconnected error)
@@ -720,12 +720,12 @@ class LigandScorer:
# target counterpart.
if 6 in tmp:
trg_idx = np.where(self.state_matrix[:,mdl_lig_idx]==6)[0]
- # we're reporting everything except disconnected error...
- # don't ask...
for i in trg_idx:
if self.target_ligand_states[i] == 0:
raise RuntimeError("This should never happen")
- if self.target_ligand_states[i] != 4:
+ if self.target_ligand_states[i] != 4 or len(tmp) == 1:
+ # Don't report disconnected if only 1 target ligand is
+ # disconnected, unless that's the only reason
return self.state_decoding[self.target_ligand_states[i]]
# get rid of remaining single ligand issues (only disconnected error)
--
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