From 8ce60a37887dc376e3b4ea8d847a86fcfded9e36 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Thu, 26 Jan 2023 11:14:16 +0100
Subject: [PATCH] doc: SCHWED-5783 values for unmapped ligands
---
modules/mol/alg/pymod/ligand_scoring.py | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index d52fbc60c..5739ffd47 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -588,6 +588,9 @@ class LigandScorer:
Target ligands are in rows, model ligands in columns.
+ Infinite values indicate that no RMSD could be computed (i.e. different
+ ligands).
+
:rtype: :class:`~numpy.ndarray`
"""
if self._rmsd_full_matrix is None:
@@ -608,6 +611,9 @@ class LigandScorer:
Target ligands are in rows, model ligands in columns.
+ A value of 0 indicate that no lDDT-PLI could be computed (i.e. different
+ ligands).
+
:rtype: :class:`~numpy.ndarray`
"""
if self._lddt_pli_full_matrix is None:
--
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