-
我想在dockey中,直观的比较配体对接前后,相对于目标受体的位置变化,因此想到如下操作。
导入受体1wma,导入配体obj1,对接平台autodock4,参数为默认值。
对接完成后,poses栏中,单击best poses。
在pymol命令栏,输入fetch 1wma导入初始蛋白,在sequence中选择原位置的目标配体,提取为obj01。
显示complex结果,obj01,隐藏…
-
I found that `SVDSuperimposer` requires the dimensions of two coordinates arrays to be equal,
or gives an error `Exception: Coordinate number/dimension mismatch.`
Do we have a module that can pe…
-
![image](https://user-images.githubusercontent.com/26663737/27196163-6ae6ddd2-51d7-11e7-86ed-bc5df4bf08b7.png)
**Figura 1: Gráfico RMSD (A) vs Frames.** Alineamiento y posterior obtención del RSM…
-
Taking the "1aw1.sdf" as an example, this is the given coordinates:
![image](https://github.com/luwei0917/DynamicBind/assets/23613588/8d217761-75ea-4f5f-ab32-7452dcdf6ebe)
And this is the correspond…
-
Hey again,
I think I've encountered a bug with the Convert module (or I might be overlooking a crucial bit of code). Converting from a BioSimSpace / Sire mol to an rdmol via BSS.Convert.toRDKit() a…
-
Test workflows
- [x] ChemSpider
- [x] Converter
- [x] HydrogenManipulation
- [x] Depiction
- [x] Depiction No Highlight
- [x] Element Filter
- [x] Line Notation
- [x] Lipinski
- [x] Signatu…
-
Thank you for providing this library.
I have been using the separate [RegressionTsetlinMachine](https://github.com/cair/regression-tsetlin-machine) with some success for some experiments but needed…
-
I am following this tutorial
https://amber-md.github.io/pytraj/latest/tutorials/tutorial_pairwise_rmsd.html
I am using pytraj 2.0.6 which came with amber22. The import of pytraj works fine. But…
-
Hey Mat,
Was there any solutions to do TIES transforms between stereoisomers? With the default setting it seems like the stero parts of the molecule are not seen as different and never included in …
-
when "one" is set to True, "what" should be taken into account to return; score, rmsd, drmsd or eqv.
Now it only returns drmsd
https://github.com/3DGenomes/TADbit/blob/a258dcf455e6674303d81359f2d…