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Hello, Could you provide the sampled molecules? Thank you!
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Hi,
When we are managing the molecules in the Trace processing portion, there will be times when we will attempt to look at a molecule (ex: molecule 88) and we recieve an an error like this:
![image…
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python sample_for_pocket.py ${PDB_PATH} ${SDF_PATH}
The input file（SDF file） can contain two or more small molecules？
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It would be very useful to have shortcut keys to move faster between molecule editing tools (navigation, draw, selection, measure, ...)
By now I have to click on tool's button to change tool, but it …
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Hi
Can Martinize2 produce coarse-grained structures and topologies from the atomistic structure of **fatty acids** (e.g. Decanoic_acid, Decanol...etc)? Or it's only for **protein**?
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Hi, I am getting the following error when I ran the following command in notebooks/data/basic_example directory:
mkdir test/
roshambo --n_confs 0 --ignore_hs --color --sort_by ComboTanimoto --write_…
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## Login Input
### Props
- `type `
- `value `
- `onChange `
- `placeholder `
### Keep in mind:
- Should support transliterated error messages.
- Variable names used in transliteration shou…
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Hello,
I run the following code ,
` FetchData( obj[["fov"]][["molecules"]], vars = "Tagln"))`
and got the following result :
```
x y molecule
1 373.0469 1619.828 …
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Using `stko.OpenMMEnergy` with an `stk.Molecule` with multiple molecules (e.g. host guest system) fails with an error from the openff interchange.
```
/rds/general/user/ewolpert/home/anaconda3/e…