diff --git a/propka/group.py b/propka/group.py index 3410c22..b03ef39 100644 --- a/propka/group.py +++ b/propka/group.py @@ -3,6 +3,11 @@ Data structures for groups ========================== Routines and classes for storing groups important to PROPKA calculations. + + +.. versionchanged:: 3.4.0 + Removed :func:`initialize_atom_group` as reading PROPKA inputs is no longer + supported. """ import math import propka.ligand @@ -1390,15 +1395,3 @@ def is_ion_group(parameters, atom): if atom.res_name.strip() in parameters.ions.keys(): return IonGroup(atom) return None - -def initialize_atom_group(atom): - """Initialize an atom group. - - Args: - atom: atom to initialize - """ - # try to initialise the group - group_attr = globals()[atom.group_label] - atom.group = group_attr(atom) - atom.group.model_pka = atom.group_model_pka - atom.group.model_pka_set = atom.group_model_pka_set diff --git a/propka/input.py b/propka/input.py index d77ef20..ff40a5e 100644 --- a/propka/input.py +++ b/propka/input.py @@ -14,7 +14,6 @@ from pkg_resources import resource_filename from propka.lib import protein_precheck from propka.atom import Atom from propka.conformation_container import ConformationContainer -from propka.group import initialize_atom_group def open_file_for_reading(input_file):