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When running pip install requirements.txt I get:
pip install -r requirements.txt
Collecting torch>=1.8.0
Downloading torch-1.12.0-cp39-cp39-manylinux1_x86_64.whl (776.3 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 776.3/776.3 MB 1.8 MB/s eta 0:00:00
Collecting torch-scatter>=2.0.8
Using cached torch_scatter-2.0.9.tar.gz (21 kB)
Preparing metadata (setup.py) ... error
error: subprocess-exited-with-error
× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> [6 lines of output]
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "<pip-setuptools-caller>", line 34, in <module>
File "/tmp/pip-install-0i9b31jh/torch-scatter_41398618c2884ce58012da70cf290897/setup.py", line 8, in <module>
import torch
ModuleNotFoundError: No module named 'torch'
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed
× Encountered error while generating package metadata.
╰─> See above for output.
note: This is an issue with the package mentioned above, not pip.
hint: See above for details.
OS specs
OS: Linux pop-os x86_64 GNU/Linux
Python version: 3.8, 3.9, 3.10 (I tried all of them)
Possible solution
Since installation of RDKIT is recommended via conda, I was wondering if is possible to modify requirements.txt to make it a requirements.yaml, with a section for conda and pip, then it is possible to create a conda environment together with the pip dependencies needed. Then, instead of pip install requirements.txt, one could do:
conda env create -f requirements.yaml
Maybe it's possible to have two files, one that works for Python 3.10, and another that works for Python = [3.7, 3.8, 3.9] (based on the version of torch).
Edit: typos.
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