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ChemFeat

Purpose

ChemFeat gives an easy python interface for the creation of different descriptor sets or other representative sets for molecules. It is packaged in a container to overcome potential dependency issues.

Instructions

After cloning the repository you need to build the image. <> mark variable names that can follow your preferred naming conventions.

  • podman build -t <chemfeat> .

Having the image, you can start your container and run an interactive python session:

  • podman run -it <chemfeat> Or you can pass a script to the command and have it executed:
  • podman run <chemfeat> python your_script.py

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