moleditpy 1.2.2__tar.gz → 1.2.3__tar.gz

{moleditpy-1.2.2 → moleditpy-1.2.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: moleditpy
-Version: 1.2.2
+Version: 1.2.3
 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>
 Project-URL: Homepage, https://github.com/HiroYokoyama/python_molecular_editor

{moleditpy-1.2.2 → moleditpy-1.2.3}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta"
 [project]
 name = "moleditpy"
 
-version = "1.2.2"
+version = "1.2.3"
 
 authors = [
   { name="HiroYokoyama", email="titech.yoko.hiro@gmail.com" },

{moleditpy-1.2.2 → moleditpy-1.2.3}/src/moleditpy/main.py

@@ -11,7 +11,7 @@ DOI 10.5281/zenodo.17268532
 """
 
 #Version
-VERSION = '1.2.2'
+VERSION = '1.2.3'
 
 print("-----------------------------------------------------")
 print("MoleditPy — A Python-based molecular editing software")
@@ -879,7 +879,7 @@ class MoleculeScene(QGraphicsScene):
             stereo_to_use = self.bond_stereo if self.mode.startswith('bond') else None
     
             
-            if line.length() < 10:
+            if is_click:
                 # 短いクリック: 既存原子のシンボル更新 (atomモードのみ)
                 if self.mode.startswith('atom') and self.start_atom.symbol != self.current_atom_symbol:
                     self.start_atom.symbol=self.current_atom_symbol; self.data.atoms[self.start_atom.atom_id]['symbol']=self.current_atom_symbol; self.start_atom.update_style()
@@ -3150,8 +3150,11 @@ class MainWindow(QMainWindow):
         try:
             mol = self.data.to_rdkit_mol()
             if mol:
+                # 水素原子を明示的に追加した分子オブジェクトを生成
+                mol_with_hs = Chem.AddHs(mol)
                 mol_formula = rdMolDescriptors.CalcMolFormula(mol)
-                num_atoms = mol.GetNumAtoms()
+                # 水素を含む分子オブジェクトから原子数を取得
+                num_atoms = mol_with_hs.GetNumAtoms()
                 # 右側のラベルのテキストを更新
                 self.formula_label.setText(f"Formula: {mol_formula}   |   Atoms: {num_atoms}")
         except Exception:

{moleditpy-1.2.2 → moleditpy-1.2.3}/src/moleditpy.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: moleditpy
-Version: 1.2.2
+Version: 1.2.3
 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>
 Project-URL: Homepage, https://github.com/HiroYokoyama/python_molecular_editor