MoleditPy 4.11.0__tar.gz → 4.11.1__tar.gz

{moleditpy-4.11.0 → moleditpy-4.11.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 4.11.0
+Version: 4.11.1
 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

{moleditpy-4.11.0 → moleditpy-4.11.1}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "MoleditPy"
 
-version = "4.11.0"
+version = "4.11.1"
 
 license = {file = "LICENSE"}
 

{moleditpy-4.11.0 → moleditpy-4.11.1}/src/MoleditPy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MoleditPy
-Version: 4.11.0
+Version: 4.11.1
 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

{moleditpy-4.11.0 → moleditpy-4.11.1}/src/moleditpy/plugins/plugin_interface.py

@@ -13,7 +13,17 @@ DOI: 10.5281/zenodo.17268532
 from __future__ import annotations
 
 import logging
-from typing import TYPE_CHECKING, Any, Callable, Dict, List, Optional, Tuple, Union
+from typing import (
+    TYPE_CHECKING,
+    Any,
+    Callable,
+    Dict,
+    List,
+    Mapping,
+    Optional,
+    Tuple,
+    Union,
+)
 
 if TYPE_CHECKING:
     # Annotation-only: plugin test suites import this module without RDKit.
@@ -652,6 +662,40 @@ class Plugin3DController:
             if v3d.plotter:
                 v3d.plotter.render()
 
+    def set_atom_colors(self, colors: Mapping[int, Optional[str]]) -> None:
+        """
+        Set the colors of many atoms in the 3D view with a single redraw.
+
+        ``set_atom_color`` redraws the molecule on every call, so coloring
+        hundreds of atoms one by one is slow; use this for batches.
+
+        Args:
+            colors: RDKit atom index -> hex string e.g. "#FF0000".
+                ``None`` removes that atom's override.
+        """
+        v3d = self._get_v3d()
+        if v3d:
+            v3d.update_atom_color_overrides(colors)
+            if v3d.plotter:
+                v3d.plotter.render()
+
+    def set_bond_colors(self, colors: Mapping[int, Optional[str]]) -> None:
+        """
+        Set the colors of many bonds in the 3D view with a single redraw.
+
+        ``set_bond_color`` redraws the molecule on every call, so coloring
+        hundreds of bonds one by one is slow; use this for batches.
+
+        Args:
+            colors: RDKit bond index -> hex string e.g. "#00FF00".
+                ``None`` removes that bond's override.
+        """
+        v3d = self._get_v3d()
+        if v3d:
+            v3d.update_bond_color_overrides(colors)
+            if v3d.plotter:
+                v3d.plotter.render()
+
     def set_bond_color_by_atoms(
         self, atom_idx1: int, atom_idx2: int, color_hex: str
     ) -> None:

{moleditpy-4.11.0 → moleditpy-4.11.1}/src/moleditpy/ui/view_3d_logic.py

@@ -13,7 +13,7 @@ DOI: 10.5281/zenodo.17268532
 from __future__ import annotations
 import logging
 from ..utils.suppress_log import suppress_log
-from typing import TYPE_CHECKING, Any, Dict, List, Optional, Tuple
+from typing import TYPE_CHECKING, Any, Dict, List, Mapping, Optional, Tuple
 
 if TYPE_CHECKING:
     from .custom_qt_interactor import CustomQtInteractor
@@ -43,6 +43,17 @@ from .template_preview_item import TemplatePreviewItem
 WRONG_CHIRAL_COLOR = "#FF0000"
 
 
+def _apply_overrides(
+    store: Dict[int, str], colors: Mapping[int, Optional[str]]
+) -> None:
+    """Write plugin color overrides into *store*; a None color removes one."""
+    for index, color in colors.items():
+        if color is None:
+            store.pop(index, None)
+        else:
+            store[index] = color
+
+
 class View3DManager:
     """Independent manager for 3D rendering logic, ported from MainWindowView3d mixin."""
 
@@ -1971,13 +1982,14 @@ class View3DManager:
         self, bond_idx: int, hex_color: Optional[str]
     ) -> None:
         """Plugin API helper to override bond color."""
+        self.update_bond_color_overrides({bond_idx: hex_color})
 
-        if hex_color is None:
-            if bond_idx in self._plugin_bond_color_overrides:
-                del self._plugin_bond_color_overrides[bond_idx]
-        else:
-            self._plugin_bond_color_overrides[bond_idx] = hex_color
+    def update_bond_color_overrides(self, colors: Mapping[int, Optional[str]]) -> None:
+        """Plugin API helper: apply many bond color overrides, redraw once.
 
+        A ``None`` color removes that bond's override.
+        """
+        _apply_overrides(self._plugin_bond_color_overrides, colors)
         if self.current_mol:
             self.draw_molecule_3d(self.current_mol)
 
@@ -1985,12 +1997,13 @@ class View3DManager:
         self, atom_index: int, color_hex: Optional[str]
     ) -> None:
         """Plugin helper to update specific atom color override."""
+        self.update_atom_color_overrides({atom_index: color_hex})
 
-        if color_hex is None:
-            if atom_index in self._plugin_color_overrides:
-                del self._plugin_color_overrides[atom_index]
-        else:
-            self._plugin_color_overrides[atom_index] = color_hex
+    def update_atom_color_overrides(self, colors: Mapping[int, Optional[str]]) -> None:
+        """Plugin API helper: apply many atom color overrides, redraw once.
 
+        A ``None`` color removes that atom's override.
+        """
+        _apply_overrides(self._plugin_color_overrides, colors)
         if self.current_mol:
             self.draw_molecule_3d(self.current_mol)