From 43f32069df9e4f14e9318abba61d8f3066596ef7 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 24 Apr 2024 09:54:56 +0200
Subject: [PATCH] doc: more details for full_bs_search
---
modules/mol/alg/pymod/ligand_scoring.py | 10 ++++++++--
1 file changed, 8 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 009b72a39..d4fb9d763 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -256,8 +256,14 @@ class LigandScorer:
:type unassigned: :class:`bool`
:param full_bs_search: If True, all potential binding sites in the model
are searched for each target binding site. If False,
- the search space in the model is reduced to regions
- around model ligands.
+ the search space in the model is reduced to chains
+ around model ligands. This speeds up computations,
+ but may result in ligands not being scored if the
+ predicted ligand is too far from the actual binding
+ site. When that's the case, the value in the
+ `unassigned_*_ligands` property will be
+ `model_representation` and is indistinguishable from
+ cases where the binding site was not modeled at all.
:type full_bs_search: :class:`bool`
"""
def __init__(self, model, target, model_ligands=None, target_ligands=None,
--
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