del docking_grids_generator_old.py and schrodinger_atom_types.py, cha…

…nged protein_pdbqt_writer.py
dptech-corp · Apr 7, 2024 · 9ac7aa8 · 9ac7aa8
1 parent 097990e
commit 9ac7aa8
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Showing 3 changed files with 2 additions and 357 deletions.
diff --git a/...s/src/unidock_tools/modules/protein_prep/receptor_topology/docking_grids_generator_old.py b/...s/src/unidock_tools/modules/protein_prep/receptor_topology/docking_grids_generator_old.py
diff --git a/...ck_tools/src/unidock_tools/modules/protein_prep/receptor_topology/protein_pdbqt_writer.py b/...ck_tools/src/unidock_tools/modules/protein_prep/receptor_topology/protein_pdbqt_writer.py
@@ -6,18 +6,14 @@
 from protein_topology import prepare_protein_residue_mol_list
 from smarts_definition import HB_DONOR, HB_ACCEPTOR
 from amber_atom_types import AMBER_RESIDUE_PARAMETER_DICT
-from schrodinger_atom_types import SCHRODINGER_RESIDUE_PARAMETER_DICT
+
 
 class ProteinPDBQTWriter(object):
     def __init__(self,
                  protein_pdb_file_name,
-                 atom_type_template='amber',
                  working_dir_name='.'):
 
-        if atom_type_template == 'amber':
-            self.residue_parameter_dict = AMBER_RESIDUE_PARAMETER_DICT
-        if atom_type_template == 'schrodinger':
-            self.residue_parameter_dict = SCHRODINGER_RESIDUE_PARAMETER_DICT
+        self.residue_parameter_dict = AMBER_RESIDUE_PARAMETER_DICT
 
         self.protein_pdb_file_name = os.path.abspath(protein_pdb_file_name)
         self.protein_mol, self.protein_residue_mol_list = prepare_protein_residue_mol_list(self.protein_pdb_file_name)