cbouy
commented
9 months ago Hi @PatWalters
I'm getting an error at the installation step if I try to run the notebook on Colab:
>>> if IN_COLAB:
>>> !pip install pandas requests rdkit useful_rdkit_utils mols2grid
...
Collecting useful_rdkit_utils
Downloading useful_rdkit_utils-0.3.0.tar.gz (5.0 MB)
...
Building wheels for collected packages: useful_rdkit_utils
error: subprocess-exited-with-error
× python setup.py bdist_wheel 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 useful_rdkit_utils (setup.py) ... error
ERROR: Failed building wheel for useful_rdkit_utils
Running setup.py clean for useful_rdkit_utils
Failed to build useful_rdkit_utils
ERROR: Could not build wheels for useful_rdkit_utils, which is required to install pyproject.toml-based projectsDo I need a specific version for this step to work?
PatWalters
Is there a trick to getting mols2grid to run in Colab? I've been having trouble with this notebook. https://colab.research.google.com/github/PatWalters/practical_cheminformatics_tutorials/blob/main/sar_analysis/matched_molecular_series.ipynb When I run this notebook locally or on a server, it works. However, when I try to run in Colab, I get a "runtime disconnected" message for the cell below the title "Display the scaffolds". Strangely though, the other cell with a mols2grid instance, below the title "View Matched Molecular Series" seems to work. Any advice would be greatly appreciated. Thanks!