neudinger / pydockrmsd Goto Github PK

I am using pyDockRMSD to compute RMSD for DeepAb folding predictions against known pdbs. I clean the models and do pdb->pdbqt -> mol2 conversions, however, I constantly get segmentation faults.
I attach the models example
inputs_and_conversions.zip
s

The step

mamba env update --name pydockrmsd --file condaenv/ci-cd.yml --prune

forced python to version 3.10, which gave errors with the next step

./scripts/install.sh

removing build/bdist.linux-x86_64/wheel
WARNING: Requirement 'dist/pydockrmsd-0.0.0-cp38-cp38-linux_x86_64.whl' looks like a filename, but the file does not exist
ERROR: pydockrmsd-0.0.0-cp38-cp38-linux_x86_64.whl is not a supported wheel on this platform.

I fixed this by pinning the python version:

conda config --env --add pinned_packages python=3.8

Also, munkres is missing from the requirements.