MoleditPy-linux 1.17.1__py3-none-any.whl → 1.18.1__py3-none-any.whl

moleditpy_linux/modules/main_window_view_loaders.py

@@ -317,7 +317,7 @@ class MainWindowViewLoaders(object):
                             # Keep mol as-is (may lack conformer); downstream code checks for conformers
                         else:
                             raise
-                except:
+                except Exception:
                     self.statusBar().showMessage("Failed to generate 3D coordinates")
                     return
             

moleditpy_linux/modules/molecule_scene.py

@@ -11,6 +11,7 @@ DOI: 10.5281/zenodo.17268532
 """
 
 import traceback
+import logging
 
 from PyQt6.QtWidgets import (
     QApplication, QGraphicsScene, QGraphicsItem,
@@ -203,9 +204,7 @@ class MoleculeScene(QGraphicsScene):
                             self.window.push_undo_state()
                             data_changed = False  # ここでundo済みなので以降で積まない
                     except Exception as e:
-                        print(f"Error clearing E/Z label: {e}")
-                        
-                        traceback.print_exc()
+                        logging.error(f"Error clearing E/Z label: {e}", exc_info=True)
                         if hasattr(self.window, 'statusBar'):
                             self.window.statusBar().showMessage(f"Error clearing E/Z label: {e}", 5000)
                 # AtomItemは何もしない
@@ -387,9 +386,7 @@ class MoleculeScene(QGraphicsScene):
                         self.update_bond_stereo(b, new_stereo)
                         self.window.push_undo_state()  # ここでUndo stackに積む
                 except Exception as e:
-                    print(f"Error in E/Z stereo toggle: {e}")
-                    
-                    traceback.print_exc()
+                    logging.error(f"Error in E/Z stereo toggle: {e}", exc_info=True)
                     if hasattr(self.window, 'statusBar'):
                         self.window.statusBar().showMessage(f"Error changing E/Z stereochemistry: {e}", 5000)
                 return # この後の処理は行わない
@@ -610,7 +607,7 @@ class MoleculeScene(QGraphicsScene):
     def create_bond(self, start_atom, end_atom, bond_order=None, bond_stereo=None):
         try:
             if start_atom is None or end_atom is None:
-                print("Error: Cannot create bond with None atoms")
+                logging.error("Error: Cannot create bond with None atoms")
                 return
                 
             exist_b = self.find_bond_between(start_atom, end_atom)
@@ -637,9 +634,7 @@ class MoleculeScene(QGraphicsScene):
                 end_atom.update_style()
                 
         except Exception as e:
-            print(f"Error creating bond: {e}")
-            
-            traceback.print_exc()
+            logging.error(f"Error creating bond: {e}", exc_info=True)
 
     def add_molecule_fragment(self, points, bonds_info, existing_items=None, symbol='C'):
         """
@@ -1668,9 +1663,9 @@ class MoleculeScene(QGraphicsScene):
                 elif key == Qt.Key.Key_1 and (bond.order != 1 or bond.stereo != 0):
                     bond.order = 1; bond.stereo = 0
                 elif key == Qt.Key.Key_2 and (bond.order != 2 or bond.stereo != 0):
-                    bond.order = 2; bond.stereo = 0; needs_update = True
+                    bond.order = 2; bond.stereo = 0
                 elif key == Qt.Key.Key_3 and bond.order != 3:
-                    bond.order = 3; bond.stereo = 0; needs_update = True
+                    bond.order = 3; bond.stereo = 0
 
                 # 4. 実際に変更があった場合のみデータモデルを更新
                 if old_order != bond.order or old_stereo != bond.stereo:
@@ -1712,7 +1707,11 @@ class MoleculeScene(QGraphicsScene):
                 return
                     
         # --- 3. Atomに対する操作 (原子の追加 - マージされた機能) ---
-        if key == Qt.Key.Key_1:
+        if key in [Qt.Key.Key_1, Qt.Key.Key_2, Qt.Key.Key_3]:
+            target_order = 1
+            if key == Qt.Key.Key_2: target_order = 2
+            elif key == Qt.Key.Key_3: target_order = 3
+
             start_atom = None
             if isinstance(item_at_cursor, AtomItem):
                 start_atom = item_at_cursor
@@ -1802,12 +1801,12 @@ class MoleculeScene(QGraphicsScene):
                 
                 if near_atom and near_atom is not start_atom:
                     # 近くに既存原子があれば結合
-                    self.create_bond(start_atom, near_atom)
+                    self.create_bond(start_atom, near_atom, bond_order=target_order, bond_stereo=0)
                 else:
                     # 新規原子を作成し結合
                     new_atom_id = self.create_atom('C', target_pos)
                     new_atom_item = self.data.atoms[new_atom_id]['item']
-                    self.create_bond(start_atom, new_atom_item)
+                    self.create_bond(start_atom, new_atom_item, bond_order=target_order, bond_stereo=0)
 
                 self.clearSelection()
                 self.window.push_undo_state()

moleditpy_linux/modules/planarize_dialog.py

@@ -157,7 +157,7 @@ class PlanarizeDialog(Dialog3DPickingMixin, QDialog):
             for label_actor in self.selection_labels:
                 try:
                     self.main_window.plotter.remove_actor(label_actor)
-                except:
+                except Exception:
                     pass
             self.selection_labels = []
 

moleditpy_linux/modules/settings_dialog.py

@@ -53,7 +53,6 @@ class SettingsDialog(QDialog):
             'wireframe_bond_radius': 0.01,
             'wireframe_resolution': 6,
             # Stick model parameters
-            'stick_atom_radius': 0.15,
             'stick_bond_radius': 0.15,
             'stick_resolution': 16,
             # Multiple bond offset parameters (per-model)
@@ -69,6 +68,9 @@ class SettingsDialog(QDialog):
             'stick_triple_bond_offset_factor': 1.0,
             'stick_double_bond_radius_factor': 0.6,
             'stick_triple_bond_radius_factor': 0.4,
+            'aromatic_torus_thickness_factor': 0.6,
+            # Whether to draw an aromatic circle inside rings in 3D
+            'display_aromatic_circles_3d': False,
             # If True, attempts to be permissive when RDKit raises chemical/sanitization errors
             # during file import (useful for viewing malformed XYZ/MOL files). When enabled,
             # element symbol recognition will be coerced where possible and Chem.SanitizeMol
@@ -86,6 +88,7 @@ class SettingsDialog(QDialog):
             # If True, RDKit will attempt to kekulize aromatic systems for 3D display
             # (shows alternating single/double bonds rather than aromatic circles)
             'display_kekule_3d': False,
+            'ball_stick_use_cpk_bond_color': False,
         }
         
         # --- 選択された色を管理する専用のインスタンス変数 ---
@@ -118,6 +121,13 @@ class SettingsDialog(QDialog):
 
         # 渡された設定でUIと内部変数を初期化
         self.update_ui_from_settings(current_settings)
+        
+        # Initialize aromatic circle checkbox and torus thickness from settings
+        self.aromatic_circle_checkbox.setChecked(current_settings.get('display_aromatic_circles_3d', self.default_settings.get('display_aromatic_circles_3d', False)))
+        # Thickness factor is stored as a multiplier (e.g., 1.0), slider uses integer 0-300 representing 0.1x-3.0x
+        thickness_factor = current_settings.get('aromatic_torus_thickness_factor', self.default_settings.get('aromatic_torus_thickness_factor', 1.0))
+        self.aromatic_torus_thickness_slider.setValue(int(thickness_factor * 100))
+        self.aromatic_torus_thickness_label.setText(f"{thickness_factor:.1f}")
 
         # --- ボタンの配置 ---
         buttons = QHBoxLayout()
@@ -243,11 +253,42 @@ class SettingsDialog(QDialog):
         except Exception:
             pass
 
+        # Add separator after Kekule bonds option
+        separator = QFrame()
+        separator.setFrameShape(QFrame.Shape.HLine)
+        separator.setFrameShadow(QFrame.Shadow.Sunken)
+        self.other_form_layout.addRow(separator)
+
         # Place the Kekulé option after the always-ask-charge option
         try:
             self.other_form_layout.addRow("Display Kekulé bonds in 3D:", self.kekule_3d_checkbox)
         except Exception:
             pass
+        
+
+        # Aromatic ring circle display option
+        self.aromatic_circle_checkbox = QCheckBox()
+        self.aromatic_circle_checkbox.setToolTip("When enabled, aromatic rings will be displayed with a circle inside the ring in 3D view.")
+        try:
+            self.other_form_layout.addRow("Display aromatic rings as circles in 3D:", self.aromatic_circle_checkbox)
+        except Exception:
+            pass
+        
+        # Aromatic torus thickness factor
+        self.aromatic_torus_thickness_slider = QSlider(Qt.Orientation.Horizontal)
+        self.aromatic_torus_thickness_slider.setRange(10, 300)  # 0.1x to 3.0x
+        self.aromatic_torus_thickness_slider.setValue(60)  # Default 0.6x
+        self.aromatic_torus_thickness_label = QLabel("0.6")
+        self.aromatic_torus_thickness_slider.valueChanged.connect(
+            lambda v: self.aromatic_torus_thickness_label.setText(f"{v/100:.1f}")
+        )
+        thickness_layout = QHBoxLayout()
+        thickness_layout.addWidget(self.aromatic_torus_thickness_slider)
+        thickness_layout.addWidget(self.aromatic_torus_thickness_label)
+        try:
+            self.other_form_layout.addRow("Aromatic torus thickness (× bond radius):", thickness_layout)
+        except Exception:
+            pass
 
         # Add Other tab to the tab widget
         self.tab_widget.addTab(self.other_widget, "Other")
@@ -378,6 +419,12 @@ class SettingsDialog(QDialog):
         resolution_layout.addWidget(self.bs_resolution_label)
         form_layout.addRow("Resolution (Quality):", resolution_layout)
 
+        # --- 区切り線（水平ライン） ---
+        line = QFrame()
+        line.setFrameShape(QFrame.Shape.HLine)
+        line.setFrameShadow(QFrame.Shadow.Sunken)
+        form_layout.addRow(line)
+
         # --- Ball & Stick bond color ---
         self.bs_bond_color_button = QPushButton()
         self.bs_bond_color_button.setFixedSize(36, 24)
@@ -385,6 +432,11 @@ class SettingsDialog(QDialog):
         self.bs_bond_color_button.setToolTip("Choose the uniform bond color for Ball & Stick model (3D)")
         form_layout.addRow("Ball & Stick bond color:", self.bs_bond_color_button)
 
+        # Use CPK colors for bonds option
+        self.bs_use_cpk_bond_checkbox = QCheckBox()
+        self.bs_use_cpk_bond_checkbox.setToolTip("If checked, bonds will be colored using the atom colors (split bonds). If unchecked, a uniform color is used.")
+        form_layout.addRow("Use CPK colors for bonds:", self.bs_use_cpk_bond_checkbox)
+
         self.tab_widget.addTab(ball_stick_widget, "Ball & Stick")
     
     def create_cpk_tab(self):
@@ -511,17 +563,7 @@ class SettingsDialog(QDialog):
         info_label.setStyleSheet("color: #666; font-style: italic; margin-top: 10px;")
         form_layout.addRow(info_label)
         
-        # 原子半径
-        self.stick_atom_radius_slider = QSlider(Qt.Orientation.Horizontal)
-        self.stick_atom_radius_slider.setRange(5, 50)  # 0.05 ~ 0.5
-        self.stick_atom_radius_label = QLabel("0.15")
-        self.stick_atom_radius_slider.valueChanged.connect(lambda v: self.stick_atom_radius_label.setText(f"{v/100:.2f}"))
-        atom_radius_layout = QHBoxLayout()
-        atom_radius_layout.addWidget(self.stick_atom_radius_slider)
-        atom_radius_layout.addWidget(self.stick_atom_radius_label)
-        form_layout.addRow("Atom Radius:", atom_radius_layout)
-        
-        # ボンド半径
+        # ボンド半径（原子半径も同じ値を使用）
         self.stick_bond_radius_slider = QSlider(Qt.Orientation.Horizontal)
         self.stick_bond_radius_slider.setRange(5, 50)  # 0.05 ~ 0.5
         self.stick_bond_radius_label = QLabel("0.15")
@@ -619,6 +661,8 @@ class SettingsDialog(QDialog):
                 'skip_chemistry_checks': self.default_settings.get('skip_chemistry_checks', False),
                 'display_kekule_3d': self.default_settings.get('display_kekule_3d', False),
                 'always_ask_charge': self.default_settings.get('always_ask_charge', False),
+                'display_aromatic_circles_3d': self.default_settings.get('display_aromatic_circles_3d', False),
+                'aromatic_torus_thickness_factor': self.default_settings.get('aromatic_torus_thickness_factor', 0.6),
             },
             "Ball & Stick": {
                 'ball_stick_atom_scale': self.default_settings['ball_stick_atom_scale'],
@@ -627,11 +671,14 @@ class SettingsDialog(QDialog):
                 'ball_stick_double_bond_offset_factor': self.default_settings.get('ball_stick_double_bond_offset_factor', 2.0),
                 'ball_stick_triple_bond_offset_factor': self.default_settings.get('ball_stick_triple_bond_offset_factor', 2.0),
                 'ball_stick_double_bond_radius_factor': self.default_settings.get('ball_stick_double_bond_radius_factor', 0.8),
-                'ball_stick_triple_bond_radius_factor': self.default_settings.get('ball_stick_triple_bond_radius_factor', 0.75)
+                'ball_stick_triple_bond_radius_factor': self.default_settings.get('ball_stick_triple_bond_radius_factor', 0.75),
+                'ball_stick_use_cpk_bond_color': self.default_settings['ball_stick_use_cpk_bond_color'],
+                'ball_stick_bond_color': self.default_settings.get('ball_stick_bond_color', '#7F7F7F')
             },
             "CPK (Space-filling)": {
                 'cpk_atom_scale': self.default_settings['cpk_atom_scale'],
                 'cpk_resolution': self.default_settings['cpk_resolution'],
+                'cpk_colors': {}
             },
             "Wireframe": {
                 'wireframe_bond_radius': self.default_settings['wireframe_bond_radius'],
@@ -642,7 +689,6 @@ class SettingsDialog(QDialog):
                 'wireframe_triple_bond_radius_factor': self.default_settings.get('wireframe_triple_bond_radius_factor', 0.75)
             },
             "Stick": {
-                'stick_atom_radius': self.default_settings['stick_atom_radius'],
                 'stick_bond_radius': self.default_settings['stick_bond_radius'],
                 'stick_resolution': self.default_settings['stick_resolution'],
                 'stick_double_bond_offset_factor': self.default_settings.get('stick_double_bond_offset_factor', 1.5),
@@ -665,6 +711,7 @@ class SettingsDialog(QDialog):
             
             # UIを更新
             self.update_ui_from_settings(updated_settings)
+            # CPK tab: do not change parent/settings immediately; let Apply/OK persist any changes
             
             # ユーザーへのフィードバック
             QMessageBox.information(self, "Reset Complete", f"Settings for '{tab_name}' tab have been reset to defaults.")
@@ -785,7 +832,6 @@ class SettingsDialog(QDialog):
             'wireframe_bond_radius': self.wf_bond_radius_slider.value() / 100.0,
             'wireframe_resolution': self.wf_resolution_slider.value(),
             # Stick settings
-            'stick_atom_radius': self.stick_atom_radius_slider.value() / 100.0,
             'stick_bond_radius': self.stick_bond_radius_slider.value() / 100.0,
             'stick_resolution': self.stick_resolution_slider.value(),
             # Multi-bond settings (per-model)
@@ -801,6 +847,17 @@ class SettingsDialog(QDialog):
             'stick_triple_bond_offset_factor': self.stick_triple_offset_slider.value() / 100.0,
             'stick_double_bond_radius_factor': self.stick_double_radius_slider.value() / 100.0,
             'stick_triple_bond_radius_factor': self.stick_triple_radius_slider.value() / 100.0,
+            # Projection mode
+            'projection_mode': self.projection_combo.currentText(),
+            # Kekule / aromatic / torus settings
+            'display_kekule_3d': self.kekule_3d_checkbox.isChecked(),
+            'display_aromatic_circles_3d': self.aromatic_circle_checkbox.isChecked(),
+            'aromatic_torus_thickness_factor': self.aromatic_torus_thickness_slider.value() / 100.0,
+            'skip_chemistry_checks': self.skip_chem_checks_checkbox.isChecked(),
+            'always_ask_charge': self.always_ask_charge_checkbox.isChecked(),
+            # Ball & Stick bond color and use-cpk option
+            'ball_stick_bond_color': getattr(self, 'bs_bond_color', self.default_settings.get('ball_stick_bond_color')),
+            'ball_stick_use_cpk_bond_color': self.bs_use_cpk_bond_checkbox.isChecked(),
         }
     
     def reset_to_defaults(self):
@@ -854,6 +911,9 @@ class SettingsDialog(QDialog):
         except Exception:
             pass
         
+        # Ball & Stick CPK bond color option
+        self.bs_use_cpk_bond_checkbox.setChecked(settings_dict.get('ball_stick_use_cpk_bond_color', self.default_settings['ball_stick_use_cpk_bond_color']))
+        
         # CPK設定
         cpk_atom_scale = int(settings_dict.get('cpk_atom_scale', self.default_settings['cpk_atom_scale']) * 100)
         self.cpk_atom_scale_slider.setValue(cpk_atom_scale)
@@ -871,10 +931,6 @@ class SettingsDialog(QDialog):
         self.wf_resolution_label.setText(str(settings_dict.get('wireframe_resolution', self.default_settings['wireframe_resolution'])))
         
         # Stick設定
-        stick_atom_radius = int(settings_dict.get('stick_atom_radius', self.default_settings['stick_atom_radius']) * 100)
-        self.stick_atom_radius_slider.setValue(stick_atom_radius)
-        self.stick_atom_radius_label.setText(f"{stick_atom_radius/100:.2f}")
-        
         stick_bond_radius = int(settings_dict.get('stick_bond_radius', self.default_settings['stick_bond_radius']) * 100)
         self.stick_bond_radius_slider.setValue(stick_bond_radius)
         self.stick_bond_radius_label.setText(f"{stick_bond_radius/100:.2f}")
@@ -944,6 +1000,14 @@ class SettingsDialog(QDialog):
         self.kekule_3d_checkbox.setChecked(settings_dict.get('display_kekule_3d', self.default_settings.get('display_kekule_3d', False)))
         # always ask for charge on XYZ imports
         self.always_ask_charge_checkbox.setChecked(settings_dict.get('always_ask_charge', self.default_settings.get('always_ask_charge', False)))
+        # Aromatic ring circle display and torus thickness factor
+        self.aromatic_circle_checkbox.setChecked(settings_dict.get('display_aromatic_circles_3d', self.default_settings.get('display_aromatic_circles_3d', False)))
+        thickness_factor = float(settings_dict.get('aromatic_torus_thickness_factor', self.default_settings.get('aromatic_torus_thickness_factor', 0.6)))
+        try:
+            self.aromatic_torus_thickness_slider.setValue(int(thickness_factor * 100))
+            self.aromatic_torus_thickness_label.setText(f"{thickness_factor:.1f}")
+        except Exception:
+            pass
       
     def select_color(self):
         """カラーピッカーを開き、選択された色を内部変数とUIに反映させる"""
@@ -979,7 +1043,6 @@ class SettingsDialog(QDialog):
             'wireframe_bond_radius': self.wf_bond_radius_slider.value() / 100.0,
             'wireframe_resolution': self.wf_resolution_slider.value(),
             # Stick settings
-            'stick_atom_radius': self.stick_atom_radius_slider.value() / 100.0,
             'stick_bond_radius': self.stick_bond_radius_slider.value() / 100.0,
             'stick_resolution': self.stick_resolution_slider.value(),
             # Multiple bond offset settings (per-model)
@@ -996,10 +1059,13 @@ class SettingsDialog(QDialog):
             'stick_double_bond_radius_factor': self.stick_double_radius_slider.value() / 100.0,
             'stick_triple_bond_radius_factor': self.stick_triple_radius_slider.value() / 100.0,
             'display_kekule_3d': self.kekule_3d_checkbox.isChecked(),
+            'display_aromatic_circles_3d': self.aromatic_circle_checkbox.isChecked(),
+            'aromatic_torus_thickness_factor': self.aromatic_torus_thickness_slider.value() / 100.0,
             'skip_chemistry_checks': self.skip_chem_checks_checkbox.isChecked(),
             'always_ask_charge': self.always_ask_charge_checkbox.isChecked(),
             # Ball & Stick bond color (3D grey/uniform color)
             'ball_stick_bond_color': getattr(self, 'bs_bond_color', self.default_settings.get('ball_stick_bond_color', '#7F7F7F')),
+            'ball_stick_use_cpk_bond_color': self.bs_use_cpk_bond_checkbox.isChecked(),
         }
 
     def pick_bs_bond_color(self):

moleditpy_linux/modules/user_template_dialog.py

@@ -23,6 +23,7 @@ except Exception:
     from modules.constants import VERSION, CPK_COLORS
 import os
 import json
+import logging
 
 class UserTemplateDialog(QDialog):
     """ユーザーテンプレート管理ダイアログ"""
@@ -106,7 +107,7 @@ class UserTemplateDialog(QDialog):
                         elif hasattr(child, 'refit_view'):
                             child.refit_view()
         except Exception as e:
-            print(f"Warning: Failed to refit template previews: {e}")
+            logging.warning(f"Warning: Failed to refit template previews: {e}")
     
     def showEvent(self, event):
         """ダイアログ表示時にプレビューを適切にフィット"""
@@ -136,7 +137,7 @@ class UserTemplateDialog(QDialog):
                         template_data['filepath'] = filepath
                         self.user_templates.append(template_data)
         except Exception as e:
-            print(f"Error loading user templates: {e}")
+            logging.error(f"Error loading user templates: {e}")
         
         self.update_template_grid()
     
@@ -146,7 +147,7 @@ class UserTemplateDialog(QDialog):
             with open(filepath, 'r', encoding='utf-8') as f:
                 return json.load(f)
         except Exception as e:
-            print(f"Error loading template file {filepath}: {e}")
+            logging.error(f"Error loading template file {filepath}: {e}")
             return None
     
     def save_template_file(self, filepath, template_data):
@@ -156,7 +157,7 @@ class UserTemplateDialog(QDialog):
                 json.dump(template_data, f, indent=2, ensure_ascii=False)
             return True
         except Exception as e:
-            print(f"Error saving template file {filepath}: {e}")
+            logging.error(f"Error saving template file {filepath}: {e}")
             return False
     
     def update_template_grid(self):
@@ -253,7 +254,7 @@ class UserTemplateDialog(QDialog):
             if view and not rect.isEmpty():
                 view.fitInView(rect, Qt.AspectRatioMode.KeepAspectRatio)
         except Exception as e:
-            print(f"Warning: Failed to fit preview view: {e}")
+            logging.warning(f"Warning: Failed to fit preview view: {e}")
     
     def draw_template_preview(self, scene, template_data, view_size=None):
         """テンプレートプレビューを描画 - fitInView縮小率に基づく動的スケーリング"""
@@ -303,7 +304,7 @@ class UserTemplateDialog(QDialog):
                 scale_factor = 4.0
             
             # Debug info (can be removed in production)
-            # print(f"Mol size: {mol_size:.1f}, Fit scale: {fit_scale:.3f}, Scale factor: {scale_factor:.2f}")
+            # logging.debug(f"Mol size: {mol_size:.1f}, Fit scale: {fit_scale:.3f}, Scale factor: {scale_factor:.2f}")
         else:
             scale_factor = 1.0
         
@@ -481,7 +482,7 @@ class UserTemplateDialog(QDialog):
             except Exception:
                 pass
         except Exception as e:
-            print(f"Warning: Failed to switch main window to template mode: {e}")
+            logging.warning(f"Warning: Failed to switch main window to template mode: {e}")
     
     def use_template(self, template_data):
         """テンプレートを使用（エディタに適用）"""
@@ -518,7 +519,7 @@ class UserTemplateDialog(QDialog):
                 # Mark selected and keep dialog open
                 self.selected_template = template_data
             except Exception as e:
-                print(f"Warning: Failed to switch main window to template mode: {e}")
+                logging.warning(f"Warning: Failed to switch main window to template mode: {e}")
 
             # Don't close dialog - keep it open for easy template switching
             # self.accept()

{moleditpy_linux-1.17.1.dist-info → moleditpy_linux-1.18.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy-linux
-Version: 1.17.1
+Version: 1.18.1
 Summary: A cross-platform, simple, and intuitive molecular structure editor built in Python. It allows 2D molecular drawing and 3D structure visualization. It supports exporting structure files for input to DFT calculation software.
 Author-email: HiroYokoyama <titech.yoko.hiro@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE
@@ -684,7 +684,6 @@ Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
 Classifier: Intended Audience :: Science/Research
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Classifier: Programming Language :: Python :: 3.8
 Classifier: Programming Language :: Python :: 3.9
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11

{moleditpy_linux-1.17.1.dist-info → moleditpy_linux-1.18.1.dist-info}/RECORD

@@ -3,53 +3,53 @@ moleditpy_linux/__main__.py,sha256=bYu_h7lhc6PIl1-I_VI4_Q5MdBHmVrMiO4DYsy9jbiY,8
 moleditpy_linux/main.py,sha256=0D8_CXe4xdgqlu2TWoT2pi35K9y2b4ilFj6LWD9Qk7w,1178
 moleditpy_linux/modules/__init__.py,sha256=PFwvuEKXsgQlHTYL8oT5sTeo22gR0XmQcySp7kOTtqk,1396
 moleditpy_linux/modules/about_dialog.py,sha256=zkR-w0vtqLH1Y0baQaoTb0tYmVamT4ztEMBdIANKKvc,3693
-moleditpy_linux/modules/align_plane_dialog.py,sha256=ULqc0Ik1ju0HSnkkr0f-VLQw7TJbV9PdjDirYYpBXL0,11934
-moleditpy_linux/modules/alignment_dialog.py,sha256=Oikb5lzTxrRX2MJXoeziYqBc9hckVR0PbuBb4KJUCCc,11409
+moleditpy_linux/modules/align_plane_dialog.py,sha256=A4sGfnpWSLM5v4g2ADUVmZnWtKEaQxeGQk7ZRLTRj58,11944
+moleditpy_linux/modules/alignment_dialog.py,sha256=lZOWo1Y7uKt31nxZAguNDHNZxKww_aLcg-JPilM2CPQ,11419
 moleditpy_linux/modules/analysis_window.py,sha256=zjP5ipSTpKw8oLr1eKdoxW8Bk1SslGlPqsVucD-x_5w,9403
-moleditpy_linux/modules/angle_dialog.py,sha256=e06-Bw2E9khyjC3209HuGc5FDS3Pj0StV8u5bO1gKFw,17817
+moleditpy_linux/modules/angle_dialog.py,sha256=ytuE5VqT0dskgob1x08B6VW06qnslgCdAs_dwS2ANgY,17837
 moleditpy_linux/modules/atom_item.py,sha256=u8ge6B1M9sOGobfzg3tp1-EGXtEUmvdee7Fx6msg8Wk,15566
-moleditpy_linux/modules/bond_item.py,sha256=3pbas_VeVzFG8fMlPd3zsUOclAlC9zt_Rf6ZcDAbY1M,13047
-moleditpy_linux/modules/bond_length_dialog.py,sha256=Gaiu4XN3CmMXl-hHl_C5_-ADEA_0VhL5GlAmIKYGRLw,14848
+moleditpy_linux/modules/bond_item.py,sha256=eVkEeKvM4igYI67DYxpey3FllqDyt_iWDo4VPYMhaPk,19137
+moleditpy_linux/modules/bond_length_dialog.py,sha256=k5x_DhK9Q8CSwouKhEo_kLRRdaYHDaK84KDNmuDNLvY,14868
 moleditpy_linux/modules/calculation_worker.py,sha256=KiGQY7i-QCQofEoE0r65KoQgpEGFcbhmxWv6egfkUdc,42324
 moleditpy_linux/modules/color_settings_dialog.py,sha256=Ow44BhCOLo0AFb6klO001k6B4drOgKX9DeNBQhZLp5o,15474
-moleditpy_linux/modules/constants.py,sha256=luUaOUS11yugyJjUuwhFZ3lH_K-0BedYn5DCIPDzUac,4703
-moleditpy_linux/modules/constrained_optimization_dialog.py,sha256=OFWJ715N92XLKlJwEnvCa-y01GHst_VoiyzURS9WGvM,30130
+moleditpy_linux/modules/constants.py,sha256=BmnH8wNO4QnsenarqQeN9pnaHyIeIo6PJJyT2HFWLfc,4703
+moleditpy_linux/modules/constrained_optimization_dialog.py,sha256=IEdNVhFoNSEMeA5ABpUH9Q88-YzDXFloQM2gwnPwnHY,30150
 moleditpy_linux/modules/custom_interactor_style.py,sha256=NjsXE2a43IDNEanZBlcG9eR4ZIERT1MsQC6lbfesapQ,38453
 moleditpy_linux/modules/custom_qt_interactor.py,sha256=MFaTuDh-FPeFBS4303CqxsxmsOIOW4QXUz6USwI8PHQ,2451
 moleditpy_linux/modules/dialog3_d_picking_mixin.py,sha256=2Sut0J5ltXMtrUJ9R3o1oZ4ysed27mdSIqLpWxmGdyM,5037
-moleditpy_linux/modules/dihedral_dialog.py,sha256=J_Ri71gkqYzBWK3MFaQv9Uq_iN6caTsEtFCTz4hr4Mk,18078
+moleditpy_linux/modules/dihedral_dialog.py,sha256=rgry7LqyX9JMAR7d82QSroTPoKT3xz18EgKN1GzYZx4,18088
 moleditpy_linux/modules/main_window.py,sha256=bWgYP3EMOAcy1fnjg5DTXHb2d7Xm6zKQtFcleYjg7Ac,35789
-moleditpy_linux/modules/main_window_app_state.py,sha256=4iwmnaiKu7uJ98r1KpdWgZ1_GBCGsM38hf7DNTFXEZE,33592
-moleditpy_linux/modules/main_window_compute.py,sha256=dE5iwQBBADdH7F32OfsI9nwPkTKLNMVG5HYsENKwJBs,51564
+moleditpy_linux/modules/main_window_app_state.py,sha256=ONdjo-ZAPdat1_ToFodzuUep3c8qbKRPX6glnY24c9o,33602
+moleditpy_linux/modules/main_window_compute.py,sha256=DsyMvGD2gnB-9XC6SU-ICuScyyQxubfaDYAk8hkY-vk,51911
 moleditpy_linux/modules/main_window_dialog_manager.py,sha256=S1ROCWqzB2uVSKHY4o5CbTtJAEjSyEXGPC1AgmdVgK4,20065
-moleditpy_linux/modules/main_window_edit_3d.py,sha256=xBZxqzkTSUFqY2-WrTGEpTNIgzHdT_oMK5NcHaU2XVQ,19771
+moleditpy_linux/modules/main_window_edit_3d.py,sha256=uY203adPg3CLyAdbG2NCThG2Am0WduzPDan9rXAlc14,19841
 moleditpy_linux/modules/main_window_edit_actions.py,sha256=lUFxNFTUQzeXN8CNlb4_4S9j4M1EEq8kpJmh9dCzM3M,64818
-moleditpy_linux/modules/main_window_export.py,sha256=piWCXSdC2Qfd1BgNvSlAOgCrce7n8YH99GexuTifhlg,34683
-moleditpy_linux/modules/main_window_main_init.py,sha256=rgPCUGB6yto0wTaMvWw721wNurGQ5hHpg0rpa3a1fPI,75595
-moleditpy_linux/modules/main_window_molecular_parsers.py,sha256=yac8DMa4zL35o7fCZFz_qwqLUvkzpzZBITheNO8PM8A,48394
-moleditpy_linux/modules/main_window_project_io.py,sha256=mj6rqLMziNb8YDEBtlt2FLJ3eylmz1pTokjaQ3F1r8k,17239
+moleditpy_linux/modules/main_window_export.py,sha256=e0HA_jeaokIOBunQqGxUn5QKdniCmE8GrsE1Igy6zm8,38351
+moleditpy_linux/modules/main_window_main_init.py,sha256=Ox6P8MQtEnOw47NWdgOmxNNSAFgR6Vv8My71gNvj8RY,75608
+moleditpy_linux/modules/main_window_molecular_parsers.py,sha256=Ex4-urYsKf6PyHp4XToOhgXzuYWa_n7q--QmHci4OCU,48401
+moleditpy_linux/modules/main_window_project_io.py,sha256=q1vEmWQDqla32HVkmk8-j0OY9ut5TI5NJ4ikahewkEo,17259
 moleditpy_linux/modules/main_window_string_importers.py,sha256=mQVDv2Dj4MwnPgMRe2IqdAAKnB_quE6QfYeAgCjfv28,10892
 moleditpy_linux/modules/main_window_ui_manager.py,sha256=p2KPzAj0GK9ZWP7SbAg0jGrmKeLaLC0X7l9ISC4GVu4,22256
-moleditpy_linux/modules/main_window_view_3d.py,sha256=md3-e-l8b0VJ2t-ich487KA6eLPUsUdp8vcxM-t9q90,58208
-moleditpy_linux/modules/main_window_view_loaders.py,sha256=DbsjW-C6XymIaqd0wsGQckOX8Qqx8UKwIOvtKeoUkfc,14452
+moleditpy_linux/modules/main_window_view_3d.py,sha256=MQCW2GnqGUpdJO4-GeR_18z7dS5K8C2GzKY9Nf8Nm8U,69627
+moleditpy_linux/modules/main_window_view_loaders.py,sha256=Dbdgv4TY_ZkX8Qyaevwr-mBJYJ59CBzRTEks-U1FiGw,14462
 moleditpy_linux/modules/mirror_dialog.py,sha256=c3v4qY6R4FAljzk4EPaDjL9ZdZMjLQSFLqDMXz2fBUk,4696
 moleditpy_linux/modules/molecular_data.py,sha256=8gE9ByYg3kSBfb1zANsyad_BVBTm6WOLF7NsZIYuG2E,13250
-moleditpy_linux/modules/molecule_scene.py,sha256=AOgsWCXBEOa7EjP_rC9DrBSleqORCFQOEsHiQRsm4Mg,94881
+moleditpy_linux/modules/molecule_scene.py,sha256=Ced3-U_03epwb1yL2QToq9MtILN4qCYDe0qpayHMWAE,94997
 moleditpy_linux/modules/move_group_dialog.py,sha256=65HVXTJSaQ9lp03XFhI1l7OzUsXmH_aqd8OgwjpjfGg,27174
 moleditpy_linux/modules/periodic_table_dialog.py,sha256=ItEZUts1XCietz9paY-spvbzxh6SXak3GnikwqkHZCw,4006
-moleditpy_linux/modules/planarize_dialog.py,sha256=uwd4zU1YWfG8lgEYr6_pMjX1nPKjeQEHAtvHC7IuC-s,8671
-moleditpy_linux/modules/settings_dialog.py,sha256=vAxu4cvEJtzwoDZLx2BHFzrvEBbiKgT8wIlT4WIzZeA,60927
+moleditpy_linux/modules/planarize_dialog.py,sha256=yY8o-SxT8vGEHVWnjDTXecRv5NUaEejEsXH-836Xk8g,8681
+moleditpy_linux/modules/settings_dialog.py,sha256=Nr7yE8UmYRi3VObWvRlrnv0DnjSjmYXbvqryZ02O12k,65348
 moleditpy_linux/modules/template_preview_item.py,sha256=Ks3C35pYFuLT5G4fsloI7ljE6ESXoYyGvLkM22qcmt0,6673
 moleditpy_linux/modules/template_preview_view.py,sha256=4OCHZDO51BvJpKdfrBWJ4_4WfLfFSKxsVIyf7I-Kj2E,3350
 moleditpy_linux/modules/translation_dialog.py,sha256=aWlgTR9mtEMbzGIY1SoQhDltsX-01LtCxjqy5NWtGuA,14663
-moleditpy_linux/modules/user_template_dialog.py,sha256=0AOnJpxqOL4iGeZAmbuicXUB5wguEbSq-MlFFByJpGQ,28224
+moleditpy_linux/modules/user_template_dialog.py,sha256=L2D2AUokh7flqHiCBXWNcVG9Z8RgjXnlUhi2ZO6fgVg,28312
 moleditpy_linux/modules/zoomable_view.py,sha256=hjwljui13QpvjvxJHY4Evot4jMQvxRBQUNH5HUlyFOk,5966
 moleditpy_linux/modules/assets/icon.icns,sha256=wD5R6-Vw7K662tVKhu2E1ImN0oUuyAP4youesEQsn9c,139863
 moleditpy_linux/modules/assets/icon.ico,sha256=RfgFcx7-dHY_2STdsOQCQziY5SNhDr3gPnjO6jzEDPI,147975
 moleditpy_linux/modules/assets/icon.png,sha256=kCFN1WacYIdy0GN6SFEbNA00ef39pCczBnFdkkBI8Bs,147110
-moleditpy_linux-1.17.1.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-moleditpy_linux-1.17.1.dist-info/METADATA,sha256=kLUfj73j5fvn7f782tjK1C18M5X3evrSx4rxNqG9olI,58734
-moleditpy_linux-1.17.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-moleditpy_linux-1.17.1.dist-info/entry_points.txt,sha256=-OzipSi__yVwlimNtu3eiRP5t5UMg55Cs0udyhXYiyw,60
-moleditpy_linux-1.17.1.dist-info/top_level.txt,sha256=qyqe-hDYL6CXyin9E5Me5rVl3PG84VqiOjf9bQvfJLs,16
-moleditpy_linux-1.17.1.dist-info/RECORD,,
+moleditpy_linux-1.18.1.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+moleditpy_linux-1.18.1.dist-info/METADATA,sha256=Af61_lPyAZ-3Os7uWmdbsb7raba3VK_ynPdfrUTLwZk,58683
+moleditpy_linux-1.18.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+moleditpy_linux-1.18.1.dist-info/entry_points.txt,sha256=-OzipSi__yVwlimNtu3eiRP5t5UMg55Cs0udyhXYiyw,60
+moleditpy_linux-1.18.1.dist-info/top_level.txt,sha256=qyqe-hDYL6CXyin9E5Me5rVl3PG84VqiOjf9bQvfJLs,16
+moleditpy_linux-1.18.1.dist-info/RECORD,,