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.
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