| 查看: 5131 | 回复: 4 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
用AutoDock处理配体的时候出现以下问题怎么办？求大神，本人小白 已有1人参与
|
||
|
1. ligand——> Torsion Tree——>Detect root 时出现了以下错误 Sorry, there are no Gasteiger parameters available for atom Nickel Semisepulchrates: : 0:NI17 Sorry, there are no Gasteiger parameters available for atom Nickel Semisepulchrates: : 0:NI17 ERROR ********************************************* Traceback (most recent call last): File "E:\Autodock\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "E:\Autodock\lib\site-packages\AutoDockTools\autotorsCommands.py", line 2389, in doit mol.LPO.autoroot() File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 929, in autoroot self.RBM.autoroot() File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 2139, in autoroot if not b.leaf: AttributeError: Bond instance has no attribute 'leaf' 2. 放弃寻找root后想直接存为pdbqt文件时又出现以下错误 ERROR ********************************************* Traceback (most recent call last): File "E:\Autodock\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "E:\Autodock\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1374, in doit mol.LPO.write(filename) File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 888, in write self.writer.write(mol, outputfilename) File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in write ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors)) File "E:\Autodock\lib\site-packages\MolKit\tree.py", line 622, in get result = filter(selectionString, self.data) File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in <lambda> ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors)) AttributeError: Bond instance has no attribute 'activeTors' 配体pdb文件已上传求大神帮忙，指点迷津，拜托 |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有4人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有4人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有4人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
3楼2016-12-14 14:47:52
autodockytu 
捐助贵宾 (小有名气)
- 应助: 46 (小学生)
- 金币: 163.8
- 散金: 1021
- 红花: 5
- 帖子: 201
- 在线: 39.1小时
- 虫号: 1792292
- 注册: 2012-05-03
- 性别: GG
- 专业: 兽医学
2楼2016-12-13 13:11:00
4楼2020-09-13 18:55:01
5楼2020-09-13 23:19:49
10