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mattragoza / LiGAN

Deep generative models of 3D grids for structure-based drug discovery
GNU General Public License v2.0
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Get killed when running generate.py #61

Open Layne-Huang opened 1 year ago

Layne-Huang commented 1 year ago

Hi,

I found that the code will be killed when running genreate.py image

I debugged the code and found that the code is killed in line 330 of atom_types.py file. image

Could you please help me solve this problem?

Thank you very much.

mattragoza commented 1 year ago

This seems to indicate a problem with your openbabel installation, as the "prop_funcs" being called in line 330 are methods of the OBAtom class. How was openbabel installed?

Layne-Huang commented 1 year ago

Thank you very much for your reply. I install openbabel by conda rather than copying your environment since I have used openbabel for other tasks. And I did not find any problem before. Do you have any insights about it?

Thanks for your attention.

mattragoza commented 1 year ago

A number of dependencies of this project are sensitive to the openbabel version, which is why I recommend putting all of the dependencies in a conda environment and then building libmolgrid from source within that environment.

Layne-Huang commented 1 year ago

My openbabel version is 3.1.1, which is in line with your version. However, it still threw the same error.

mattragoza commented 1 year ago

I cannot say for sure what is going wrong because you are using a different environment. Follow the install instructions in the README. If that results in an error message, post it here and we can go from there.