dockey
dockey copied to clipboard
lmdu
an integrated tool for molecular docking and virtual screening
对接失败
1. 受体蛋白：PDB_ID: 1Y5I, 处理：加氢、去水、去有机物、去除B、C链。 2. 配体Pubchem CID: 943 3. 对接结构失败 4. 显示如下： Traceback (most recent call last): File "MolKit\hydrogenBuilder.py", line 65, in addHydrogens File "MolKit\molecule.py", line 102, in __getattr__ File...
After docking finished, I can't see the best docked poses  When I start work I not see "Molecule details". Molecule was imported from the RCSB database. Maybe it...
Progress为100%，但status为Running。软件一直保持不动，怎么回事！ 
failure
Traceback (most recent call last): File "MolKit\hydrogenBuilder.py", line 65, in addHydrogens File "MolKit\molecule.py", line 102, in __getattr__ File "MolKit\tree.py", line 496, in __getattr__ File "MolKit\listSet.py", line 170, in __getattr__ File...
Nice work ! As the title, is it possible to install dockey into a conda environment ? Or current installation must use system libraries?
无法正常进行对接
Traceback (most recent call last): File "MolKit\hydrogenBuilder.py", line 65, in addHydrogens File "MolKit\molecule.py", line 102, in __getattr__ File "MolKit\tree.py", line 496, in __getattr__ File "MolKit\listSet.py", line 170, in __getattr__ File...
Hi, I really liked the tool. Im trying to import and visualize precomputed docking poses into dockey rather than generating again using autodock?. Is there any option to import precomputed...
作者你好！很感谢您所制作的dockey，给了我们很大的帮助！ 我想问一下现在的dockey是否可以将对接的结果输出为一个表格之类的文件，可以让我们更方便的读取到每一个配体的对接分数之类的，我在帮助文档中只看到了导出单一配体的配对情况，但是貌似没有介绍可以将所有配体的对接信息一起导出的，所以想问一下现在10.2版本的dockey支持这个功能嘛？
jrf@student45-OptiPlex-7000:/usr/lib/Dockey$ **./Dockey** **Segmentation fault (core dumped)** jrf@student45-OptiPlex-7000:/usr/lib/Dockey$ **sudo ./Dockey** [sudo] password for jrf: **Segmentation fault**
杜老师您好！使用Dockey时，出现了无法显示docking pose，无法显示interactions的问题。双击poses中的项目无法显示对接结构，如图所示：  且此时选择“Save selected pose"，导出的PDB文件大小为0字节（文件属性中如此显示），使用记事本打开为空白内容。 先前其他项目的对接中，docking pose和interactions是可以显示的。尚不清楚何种设置导致了这个问题，但怀疑与[pdbfixer和pdb2pqr的取消勾选](https://github.com/lmdu/dockey/issues/12#issuecomment-1859046043)有关。在此项目中，勾选pdbfixer和pdb2pqr后，无法成功运行对接。 谢谢！
