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Created by Asier Gonzalez@asier_gonzalezDeveloper

Fix singularity def file

The current version of the singularity definition file does not work with singularity 3.x versions. The following changes have been made to it to make it work:

  • At container start-up conda functions are loaded explicitly and the environment is activated using conda activate. Without this the conda environment didn't load which broke the execution.
  • Use signaturizer version 1.1.7 as is the latest one that works with the current models.
  • Pass all the CLI parameters to the python script and not only the first one. In the current implementation it is not possible to specificy whether compounds are annotated with SMILEs or InChI codes.