MoleditPy-linux 2.7.0__tar.gz → 2.7.2__tar.gz

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy-linux
-Version: 2.7.0
+Version: 2.7.2
 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
@@ -694,8 +694,8 @@ Requires-Python: <3.15,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: pyqt6<6.10
-Requires-Dist: pyvista<0.47
+Requires-Dist: pyqt6<6.11
+Requires-Dist: pyvista<0.48
 Requires-Dist: pyvistaqt<0.12
 Requires-Dist: rdkit<2025.10
 Dynamic: license-file

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy-linux"
 
-version = "2.7.0"
+version = "2.7.2"
 
 license = {file = "LICENSE"}
 
@@ -34,8 +34,8 @@ classifiers = [
 
 dependencies = [
     "numpy",
-    "pyqt6 < 6.10",
-    "pyvista < 0.47",
+    "pyqt6 < 6.11",
+    "pyvista < 0.48",
     "pyvistaqt < 0.12",
     "rdkit < 2025.10",
 ]

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/MoleditPy_linux.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy-linux
-Version: 2.7.0
+Version: 2.7.2
 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
@@ -694,8 +694,8 @@ Requires-Python: <3.15,>=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: pyqt6<6.10
-Requires-Dist: pyvista<0.47
+Requires-Dist: pyqt6<6.11
+Requires-Dist: pyvista<0.48
 Requires-Dist: pyvistaqt<0.12
 Requires-Dist: rdkit<2025.10
 Dynamic: license-file

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/MoleditPy_linux.egg-info/requires.txt

@@ -1,5 +1,5 @@
 numpy
-pyqt6<6.10
-pyvista<0.47
+pyqt6<6.11
+pyvista<0.48
 pyvistaqt<0.12
 rdkit<2025.10

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/constants.py

@@ -16,7 +16,7 @@ from PyQt6.QtGui import QColor, QFont
 from rdkit import Chem
 
 # Version
-VERSION = "2.7.0"
+VERSION = "2.7.2"
 
 ATOM_RADIUS = 18
 BOND_OFFSET = 3.5

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/main_window.py

@@ -484,6 +484,10 @@ class MainWindow(QMainWindow):
         # --- MOVED TO main_window_view_3d.py ---
         return self.main_window_view_3d.draw_molecule_3d(mol)
 
+    def redraw_molecule_3d(self):
+        # --- MOVED TO main_window_edit_actions.py ---
+        return self.main_window_edit_actions.redraw_molecule_3d()
+
     def _calculate_double_bond_offset(self, mol, bond, conf):
         # --- MOVED TO main_window_view_3d.py ---
         return self.main_window_view_3d._calculate_double_bond_offset(mol, bond, conf)

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/main_window_edit_actions.py

@@ -699,14 +699,10 @@ class MainWindowEditActions(object):
     def clear_all(self):
         # 未保存の変更があるかチェック
         if not self.check_unsaved_changes():
-            return  # ユーザーがキャンセルした場合は何もしない
+            return False  # ユーザーがキャンセルした場合は何もしない
 
         self.restore_ui_for_editing()
 
-        # データが存在しない場合は何もしない
-        if not self.data.atoms and self.current_mol is None:
-            return
-
         # 3Dモードをリセット
         if self.measurement_mode:
             self.measurement_action.setChecked(False)
@@ -766,6 +762,7 @@ class MainWindowEditActions(object):
             self.plugin_manager.invoke_document_reset_handlers()
 
         self.statusBar().showMessage("Cleared all data.")
+        return True
 
     def clear_2d_editor(self, push_to_undo=True):
         self.data = MolecularData()
@@ -1109,6 +1106,14 @@ class MainWindowEditActions(object):
         finally:
             self.view_2d.setFocus()
 
+    def redraw_molecule_3d(self):
+        """Manually trigger redraw of the 3D molecule."""
+        if hasattr(self, "current_mol") and self.current_mol:
+            self.draw_molecule_3d(self.current_mol)
+            self.statusBar().showMessage("Redraw complete.", 2000)
+        else:
+            self.statusBar().showMessage("No 3D molecule to redraw.")
+
     def resolve_overlapping_groups(self):
         """
         誤差範囲で完全に重なっている原子のグループを検出し、

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/main_window_main_init.py

@@ -1134,6 +1134,10 @@ class MainWindowMainInit(object):
         reset_3d_view_action.setShortcut(QKeySequence("Ctrl+Shift+R"))
         view_menu.addAction(reset_3d_view_action)
 
+        self.redraw_menu_action = QAction("Redraw 3D Molecule", self)
+        self.redraw_menu_action.triggered.connect(self.redraw_molecule_3d)
+        view_menu.addAction(self.redraw_menu_action)
+
         view_menu.addSeparator()
 
         # Panel Layout submenu

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/main_window_molecular_parsers.py

@@ -1076,7 +1076,7 @@ class MainWindowMolecularParsers(object):
                 except Exception:
                     multiplicity = 1  # 取得失敗時は 1 (singlet)
 
-                smiles = Chem.MolToSmiles(Chem.RemoveHs(self.current_mol))
+                #smiles = Chem.MolToSmiles(Chem.RemoveHs(self.current_mol))
                 xyz_lines.append(
                     f"chrg = {charge}  mult = {multiplicity} | Generated by MoleditPy Ver. {VERSION}"
                 )

{moleditpy_linux-2.7.0 → moleditpy_linux-2.7.2}/src/moleditpy_linux/modules/main_window_project_io.py

@@ -209,6 +209,9 @@ class MainWindowProjectIo(object):
             if not file_path:
                 return
 
+        if not self.clear_all():
+            return
+
         try:
             with open(file_path, "rb") as f:
                 loaded_data = pickle.load(f)
@@ -307,6 +310,9 @@ class MainWindowProjectIo(object):
             if not file_path:
                 return
 
+        if not self.clear_all():
+            return
+
         try:
             with open(file_path, "r", encoding="utf-8") as f:
                 json_data = json.load(f)
@@ -357,8 +363,7 @@ class MainWindowProjectIo(object):
         # Previously this function opened .pmeprj/.pmeraw without prompting the
         # user to save current unsaved work. Ensure we honor the global
         # unsaved-change check like other loaders (SMILES/MOL/etc.).
-        if not self.check_unsaved_changes():
-            return
+        # No longer needed here as loaders call clear_all() which does the check
         if not file_path:  # pragma: no cover
             file_path, _ = QFileDialog.getOpenFileName(
                 self,