ERROR: Could not build wheels for vina, which is required to install pyproject.toml-based projects

[Super-dong94]

Collecting vina
Using cached vina-1.2.5.tar.gz (89 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... done
Preparing metadata (pyproject.toml) ... done
Requirement already satisfied: numpy>=1.18 in /usr/local/lib/python3.10/dist-packages (from vina) (1.25.2)
Building wheels for collected packages: vina
error: subprocess-exited-with-error

× Building wheel for vina (pyproject.toml) did not run successfully.
│ exit code: 1
╰─> See above for output.

note: This error originates from a subprocess, and is likely not a problem with pip.
Building wheel for vina (pyproject.toml) ... error
ERROR: Failed building wheel for vina
Failed to build vina
ERROR: Could not build wheels for vina, which is required to install pyproject.toml-based projects

[rwxayheee]

Hi @Super-dong94
Instead of using pip from the default Python environment, an alternate way is to create a conda or micromamba environment. You can install Python package vina using conda or micromamba. See the (documentation)[https://autodock-vina.readthedocs.io/en/latest/installation.html#python-bindings] for information, and please let us know if you have any further questions

[Super-dong94]

In fact, my vina installation still fails. Does this have anything to do with my system （win 64 bit）?

[rwxayheee]

Hi @Super-dong94
Does conda install work for you? Could you tell us which version of Windows OS you're using?

[Super-dong94]

设备名称 Dell G15
处理器 12th Gen Intel(R) Core(TM) i9-12900H 2.50 GHz
机带 RAM 32.0 GB (31.7 GB 可用)
设备 ID 48C2CAA0-2CBC-42CE-8A08-F79DC7064B6D
产品 ID 00342-30581-43450-AAOEM
系统类型 64 位操作系统, 基于 x64 的处理器
笔和触控 没有可用于此显示器的笔或触控输入

[Super-dong94]

In fact, I tried two computers and could not install it successfully.

[rwxayheee]

Hi @Super-dong94
According to #305, Windows is not currently supported (but one walkaround might be to get the Linux version in WSL). On our end, there aren't many people using Windows. I have a spare Windows laptop but I don't usually use it for work. Sorry the support for Windows is lacking, but I'm willing to contribute to improve that in the near future

Two things I'm eager to know:

(1)
If you have some prior experience with Python on Windows, what's your preferred way to run Python codes? (CMD? Jupyter Notebook? PowerShell?) What are other Python packages you plan to use with Vina? Do you generally have a positive experience with them on Windows?

(2)
Do you want Vina's Python API, or just the docking engine? If you only want the docking program, you could get the EXE for Windows from here: https://github.com/ccsb-scripps/AutoDock-Vina/releases

Please let us know what you think!

[Super-dong94]

Thank you for your reply.
（1）Anaconda（Jupyter Notebook，Spyder），PyCharm；
（2）I just want to experience the following code, which is convenient and flexible for molecular docking and obtaining scores. But it needs to install vina in advance（pip install vina）.
from vina import Vina

v = Vina(sf_name='vina')

v.set_receptor('1iep_receptor.pdbqt')

v.set_ligand_from_file('1iep_ligand.pdbqt')
v.compute_vina_maps(center=[15.190, 53.903, 16.917], box_size=[20, 20, 20])
..........................................................

[Super-dong94]

In fact, except for scientists who specialize in molecular docking or bioinformatics who use Linux systems, most people in the pharmaceutical and medical fields use Windows systems. Because it is simpler and easier to operate. Because we will only use it according to the tutorial and cannot modify its own code. Because our computer skills are limited.

[rwxayheee]

Hi @Super-dong94
Thank you for the helpful information. I completely understand the need for Windows support. This is on my to-do list now.
I haven't been using Windows for a while, and right now I'm not very sure the best way to configure the Python environments on Windows.. SSH to a Linux machine/cluster would be the easiest way to avoid the hassle. In the meantime, cloud computing products like Google Colab might be a temporary solution.
Thanks again for reporting the issue. We appreciate the feedback.

[Super-dong94]

I have tried it in colab and can't install it either.

[rwxayheee]

Hey @Super-dong94

Please try conda install, more info in the later part of #330
It worked for me

[rwxayheee]

Hi @Super-dong94
I created a sharable Colab notebook, if you're interested:
https://colab.research.google.com/drive/1527GlrL-AHn4irrg19129PH4YvvabqNW?usp=sharing

The first part installs conda and vina (and some other optional) packages. The second part executes the python example from the documentation. Hope it helps!

[Super-dong94]

Thank you so much for your contribution to the scientific community, thank you.

[rwxayheee]

pip install problem. Added to Maintenance Release for review.