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protocaller / ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS
http://protocaller.readthedocs.io
GNU General Public License v3.0
43 stars 15 forks source link

BioSimSpace module cannot be imoprted in 1.1.2 #13

Closed kexul closed 4 years ago

kexul commented 4 years ago

Since pypdb was broken, I switch to 1.1.2 as the README suggested. But I cannot import protocaller any more. The error shows that ImportError: BioSimSpace module cannot be imported

msuruzhon commented 4 years ago

This is very likely a conda problem, so I would advice you to install ProtoCaller in its own empty environment created with python=3.7. I have also noticed that the resolution times can be incredibly slow, so you might benefit from installing it using mamba instead.

kexul commented 4 years ago

I did install protocaller in a clean new environment with python3.7. I reinstalled it again and again, no help.

kexul commented 4 years ago

I switch to the default installation method use conda install -c conda-forge -c omnia -c michellab -c essexlab protocaller since you said you've updated the conda package. Now everything works. Thanks for your quick reply and fix.