diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index c630598ae1c3afe433348e9e3d1c0345c06a3128..009b72a393010baf6f436cbb4f2f7f1ff1c48b91 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -1384,9 +1384,9 @@ class LigandScorer: * `disconnected`: the ligand graph was disconnected. * `binding_site`: no residues were in proximity of the ligand. * `model_representation`: no representation of the reference binding - site was found in the model. (I.e. the binding site was not modeled. - Remember: the binding site is defined in the target structure, - the position of the model ligand itself is ignored at this point.) + 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 + `full_bs_search=False`) * `identity`: the ligand was not found in the model (by graph isomorphism). Check your ligand connectivity, and enable the `substructure_match` option if the target ligand is incomplete. @@ -1449,9 +1449,8 @@ class LigandScorer: target. * `model_representation`: a potential assignment was found in the target, but no representation of the binding site was found in the model. - (I.e. the binding site was not modeled. Remember: the binding site - is defined in the target structure, the position of the model ligand - itself is ignored at this point.) + (I.e. the binding site was not modeled, or the model ligand was + positioned too far in combination with `full_bs_search=False`) * `identity`: the ligand was not found in the target (by graph isomorphism). Check your ligand connectivity, and enable the `substructure_match` option if the target ligand is incomplete.