diff --git a/modules/mol/alg/pymod/ligand_scoring_base.py b/modules/mol/alg/pymod/ligand_scoring_base.py
index eeb092d4525af8c53aa20413ccb57a52e53884a3..0e61a02c9295f48b96f31f093cb251e488d5d447 100644
--- a/modules/mol/alg/pymod/ligand_scoring_base.py
+++ b/modules/mol/alg/pymod/ligand_scoring_base.py
@@ -589,12 +589,12 @@ class LigandScorer:
This indicates different stoichiometries.
* `no_contact` (lDDT-PLI only): There were no lDDT contacts between
the binding site and the ligand, and lDDT-PLI is undefined.
- * `binding_site` (SCRMSD only): no residues were in proximity of the
- target ligand.
- * `model_representation` (SCRMSD only): no representation of
- the reference binding site was found in the model. Either the binding
- site was not modeled or the model ligand was positioned too far in
- combination with `full_bs_search=False`.
+ * `target_binding_site` (SCRMSD only): no polymer residues were in
+ proximity of the target ligand.
+ * `model_binding_site` (SCRMSD only): the binding site was not found
+ in the model. Either the binding site was not modeled or the model
+ ligand was positioned too far in combination with
+ `full_bs_search=False`.
:param trg_lig_idx: Index of target ligand
:type trg_lig_idx: :class:`int`
@@ -673,14 +673,13 @@ class LigandScorer:
This indicates different stoichiometries.
* `no_contact` (lDDT-PLI only): There were no lDDT contacts between
the binding site and the ligand, and lDDT-PLI is undefined.
- * `binding_site` (SCRMSD only): a potential assignment was found in the
- target, but there were no polymer residues in proximity of the ligand
- in the target.
- * `model_representation` (SCRMSD only): a potential assignment was
- found in the target, but no representation of the binding site was
- found in the model. Either the binding site was not modeled or the
- model ligand was positioned too far in combination with
- `full_bs_search=False`.
+ * `target_binding_site` (SCRMSD only): a potential assignment was found
+ in the target, but there were no polymer residues in proximity of the
+ ligand in the target.
+ * `model_binding_site` (SCRMSD only): a potential assignment was
+ found in the target, but no binding site was found in the model.
+ Either the binding site was not modeled or the model ligand was
+ positioned too far in combination with `full_bs_search=False`.
:param mdl_lig_idx: Index of model ligand
:type mdl_lig_idx: :class:`int`
diff --git a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
index 5dc6e61e815c494b70641211e6bb603ed9770e17..9ae0546d6ac62e88237bdb6aba89ad5792683de5 100644
--- a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
+++ b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
@@ -146,14 +146,13 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer):
self._get_repr_input = dict()
# update state decoding from parent with subclass specific stuff
- self.state_decoding[10] = ("binding_site",
+ self.state_decoding[10] = ("target_binding_site",
"No residues were in proximity of the "
"target ligand.")
- self.state_decoding[11] = ("model_representation", "No representation "
- "of the reference binding site was found in "
- "the model, i.e. the binding site was not "
- "modeled or the model ligand was positioned "
- "too far in combination with "
+ self.state_decoding[11] = ("model_binding_site", "Binding site was not"
+ " found in the model, i.e. the binding site"
+ " was not modeled or the model ligand was "
+ "positioned too far in combination with "
"full_bs_search=False.")
self.state_decoding[20] = ("unknown",
"Unknown error occured in SCRMSDScorer")
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 64f0b580183c79332f958f7ed049cbd3cda2c3e8..90cb8f81524d7c259bf2d7cbf1891745b8601b30 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -646,7 +646,7 @@ class TestLigandScoringFancy(unittest.TestCase):
trg_report, trg_pair_report = sc.get_target_ligand_state_report(0)
exp_lig_report = {'state': 10.0,
- 'short desc': 'binding_site',
+ 'short desc': 'target_binding_site',
'desc': 'No residues were in proximity of the target ligand.'}
exp_pair_report = [{'state': 1, 'short desc': 'identity',
@@ -856,18 +856,18 @@ class TestLigandScoringFancy(unittest.TestCase):
self.assertDictEqual(sc.unassigned_model_ligands_reasons, {
- 'L_ZN': {1: 'model_representation'},
- 'L_NA': {1: 'binding_site'},
+ 'L_ZN': {1: 'model_binding_site'},
+ 'L_NA': {1: 'target_binding_site'},
'L_OXY': {1: 'identity'},
'L_MG_2': {1: 'stoichiometry'},
"L_CMO": {1: 'disconnected'}
})
self.assertDictEqual(sc.unassigned_target_ligands_reasons, {
'G': {1: 'identity'},
- 'H': {1: 'model_representation'},
+ 'H': {1: 'model_binding_site'},
'J': {1: 'stoichiometry'},
'K': {1: 'identity'},
- 'L_NA': {1: 'binding_site'},
+ 'L_NA': {1: 'target_binding_site'},
"L_CMO": {1: 'disconnected'}
})
self.assertTrue("L_OXY" not in sc.score)
@@ -891,23 +891,23 @@ class TestLigandScoringFancy(unittest.TestCase):
# Test with partial bs search (full_bs_search=True)
# Here we expect L_MG_2 to be unassigned because of stoichiometry
- # rather than model_representation, as it no longer matters so far from
+ # rather than model_binding_site, as it no longer matters so far from
# the binding site.
sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, None, None,
full_bs_search=True)
self.assertEqual(sc.unassigned_model_ligands_reasons, {
- 'L_ZN': {1: 'model_representation'},
- 'L_NA': {1: 'binding_site'},
+ 'L_ZN': {1: 'model_binding_site'},
+ 'L_NA': {1: 'target_binding_site'},
'L_OXY': {1: 'identity'},
'L_MG_2': {1: 'stoichiometry'},
"L_CMO": {1: 'disconnected'}
})
self.assertEqual(sc.unassigned_target_ligands_reasons, {
'G': {1: 'identity'},
- 'H': {1: 'model_representation'},
+ 'H': {1: 'model_binding_site'},
'J': {1: 'stoichiometry'},
'K': {1: 'identity'},
- 'L_NA': {1: 'binding_site'},
+ 'L_NA': {1: 'target_binding_site'},
"L_CMO": {1: 'disconnected'}
})