批量处理mopac 优化后的3d分子构象

pycomsia/src/balloon_output/mop_files/test/arc2xyz.py

@@ -132,3 +132,16 @@ template_sdf = Path("A-1_template.sdf")  # 可选的 SDF 模板文件
 
 arc.convert_out_to_sdf(out_path, sdf_output, template_sdf)
 arc.convert_out_to_mol2(out_path, mol2_output, charge_model="Mulliken")
+
+# 批量处理mopac 优化后的3d分子构象
+out_dir = Path('/root/project/qsar/pycomsia/src/balloon_output/mop_files')
+
+# outfiles = [i for i in out_dir.glob('*.out')] .out文件与.arc在同一目录
+arcfiles = [i for i in out_dir.glob('*.arc')]
+for file in arcfiles:
+    arc = ArcConformer(Path(file))
+    template_sdf = file.parent.parent.joinpath(f'{file.stem}.sdf')
+    if template_sdf.exists():
+        out_path = file.parent.joinpath(f'{file.stem}.out')
+        sdf_output = file.parent.joinpath(f'{file.stem}_final.sdf')
+        arc.convert_out_to_sdf(out_path, sdf_output, template_sdf)