DiffDock
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gcorso
Dependency issue with pip install
Following installation instructions step by step leads to issue installing two python packages as dependencies:
ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. blessed 1.19.1 requires wcwidth>=0.1.4, which is not installed.
ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. gpustat 1.0.0 requires six>=1.7, which is not installed.
Has this been resolved in some other way? Is there an alternative install procedure to get around this?
Hi @james-vincent unfortunately we never encountered this error when creating the environments so I'm not able to help you with this
Following installation instructions step by step leads to issue installing two python packages as dependencies:
ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. blessed 1.19.1 requires wcwidth>=0.1.4, which is not installed.
ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. gpustat 1.0.0 requires six>=1.7, which is not installed.
Has this been resolved in some other way? Is there an alternative install procedure to get around this?
Hi @james-vincent,
for me these steps worked. Hopefully it can work for you aswell:
conda create --name diffdock python=3.9 pytorch==1.11.0 pytorch-cuda=11.7 -c pytorch -c nvidia
conda activate diffdock
conda install pyg -c pyg
python -m pip install PyYAML scipy "networkx[default]" biopython rdkit-pypi e3nn spyrmsd pandas biopandas
pip install "fair-esm[esmfold]"
pip install 'dllogger @ git+https://github.com/NVIDIA/dllogger.git'
pip install 'openfold @ git+https://github.com/aqlaboratory/openfold.git'
Kind regards, Jochem
