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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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"Aborted (core dumped)" error using tutorial for Generating molecules #33

Closed sll513 closed 2 years ago

sll513 commented 2 years ago

I tried to follow the tutorial for generating molecules: python3 generate.py config/generate.config I got the "Aborted (core dumped)" error after the output stopped at "Getting next batch of data" for a long while: image any thought? is this due to I donot have enough memory (I have 160GB for now)

mattragoza commented 2 years ago

Hi there, how did you install openbabel and libmolgrid?

sll513 commented 2 years ago

I am using this yml file image

mattragoza commented 2 years ago

This is due to an unfortunate incompatibility between the current pip/conda molgrid and conda openbabel (see #29).

For the time being, the workaround is to build libmolgrid from source. Use the environment.yaml file from this repo as a starting point and open an issue there if you run into issues building libmolgrid.