From c0adadf70095e5336ea1134c91747953d10ab079 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 24 Apr 2024 11:26:21 +0200
Subject: [PATCH] fix: prevent combination of global chain mapping and
full_bs_search=False
These are two independent ways to speed up the processing but they
make no sense in combination and could lead to unexpected effects.
---
modules/mol/alg/pymod/ligand_scoring.py | 33 ++++++++++---------------
1 file changed, 13 insertions(+), 20 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index b389e4ae1..d360d4eb1 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -265,6 +265,7 @@ class LigandScorer:
`unassigned_*_ligands` property will be
`model_representation` and is indistinguishable from
cases where the binding site was not modeled at all.
+ Ignored when `global_chain_mapping` is True.
:type full_bs_search: :class:`bool`
"""
def __init__(self, model, target, model_ligands=None, target_ligands=None,
@@ -1802,28 +1803,20 @@ class LigandScorer:
key = (target_ligand.handle.hash_code, model_ligand.handle.hash_code)
if key not in self._repr:
- reprs = list()
ref_bs = self.get_target_binding_site(target_ligand)
- if self.full_bs_search:
- if self.global_chain_mapping:
- reprs = self.chain_mapper.GetRepr(
- ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
- global_mapping = self._model_mapping)
- else:
- reprs = self.chain_mapper.GetRepr(
- ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
- topn=self.binding_sites_topn)
+ if self.global_chain_mapping:
+ reprs = self.chain_mapper.GetRepr(
+ ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
+ global_mapping = self._model_mapping)
+ elif self.full_bs_search:
+ reprs = self.chain_mapper.GetRepr(
+ ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
+ topn=self.binding_sites_topn)
else:
- if self.global_chain_mapping:
- reprs = self.chain_mapper.GetRepr(ref_bs, self.model,
- inclusion_radius=self.lddt_lp_radius,
- chem_mapping_result = self.get_get_repr_input(model_ligand),
- global_mapping = self._model_mapping)
- else:
- reprs = self.chain_mapper.GetRepr(ref_bs, self.model,
- inclusion_radius=self.lddt_lp_radius,
- topn=self.binding_sites_topn,
- chem_mapping_result = self.get_get_repr_input(model_ligand))
+ reprs = self.chain_mapper.GetRepr(ref_bs, self.model,
+ inclusion_radius=self.lddt_lp_radius,
+ topn=self.binding_sites_topn,
+ chem_mapping_result = self.get_get_repr_input(model_ligand))
self._repr[key] = reprs
if len(reprs) == 0:
# whatever is in there already has precedence
--
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