diff --git a/pycomsia/src/balloon_output/mop_files/test/arc2xyz.py b/pycomsia/src/balloon_output/mop_files/test/arc2xyz.py index db4a740..df2141d 100644 --- a/pycomsia/src/balloon_output/mop_files/test/arc2xyz.py +++ b/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)