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3434streamlit /test /moldrug-dashboard.py
3535
36- Contrib /MP
36+ Contrib /MP
37+
38+ .venv
39+ vina * _linux_x86_64
Original file line number Diff line number Diff line change @@ -10,6 +10,33 @@ Strongly recommended; although this project is still in beta state.
1010pip install moldrug
1111```
1212
13+ ```` {admonition} Linux 🐧
14+ :class: Tip
15+
16+ Recent Linux distributions require creation of virtual environment before calling `pip`.
17+ Additionally the default Python might be too new for Moldrug (Python 3.12 is not yet supported).
18+
19+ For example on Ubuntu 24.04 LTS, one needs to perform following steps
20+
21+ 1. Get older Python
22+ ```sh
23+ sudo add-apt-repository ppa:deadsnakes/ppa
24+ sudo apt update
25+ sudo apt install python3.11-venv
26+ ```
27+ 2. Create a virtual environment
28+ ```sh
29+ python3.11 -m venv .venv
30+ source .venv/bin/activate
31+ ```
32+ 3. Only then call `pip`
33+ ```sh
34+ pip install moldrug
35+ ```
36+
37+ The other Linux distributions might require installation of older Python and creation of virtual environment as well.
38+ ````
39+
1340## Getting the development version
1441
1542``` bash
@@ -85,3 +112,10 @@ To perform docking you must provide `boxcenter` (`center` for AutoDock-Vina) and
85112- Visit the [ moldrug's Docker container] ( https://hub.docker.com/r/ale94mleon/4moldrug ) .
86113
87114Finally, ` pip install moldrug ` inside the container.
115+
116+ ## Running tests
117+
118+ ``` sh
119+ pip install -e .[dev]
120+ pip install pytest
121+ ```
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