From dde97adeb3b6cd1bc616d277345bad4740cefc37 Mon Sep 17 00:00:00 2001 From: mm644706215 Date: Sat, 15 Mar 2025 14:32:17 +0800 Subject: [PATCH] =?UTF-8?q?=E6=89=B9=E9=87=8F=E5=A4=84=E7=90=86mopac=20?= =?UTF-8?q?=E4=BC=98=E5=8C=96=E5=90=8E=E7=9A=843d=E5=88=86=E5=AD=90?= =?UTF-8?q?=E6=9E=84=E8=B1=A1?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .../src/balloon_output/mop_files/test/arc2xyz.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) 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)