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tiejundong / FlexPose

FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.

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about run demo.py

xionghaoli opened this issue · comments

commented

I installed Flexpose locally and ran the python demo.py without error, but without any file generation. What could be the reason!
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commented

No inputs were successfully preprocessed. As I don't know the exact details of your environment setup, brief guesses as to the possible causes are as follows:

  1. Some dependencies were not installed successfully, e.g. no license for the modeller.
  2. The locations of input files (e.g. ./FlexPose/example/4r6e/4r6e_protein.pdb) do not match your working directory.
  3. Try to close the ray (set prepare_data_with_multi_cpu to False).