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CANCER Support

  1. Problem: Same File Name
  2. TBLite Support
  3. Pip install
    1. Function: Returns the Gap for Dissociation (spr_intra: input molecule, output gap, atom-atom-pair)
    1. Function: Pull Function (input molecule)
    1. Function: Returns the Gap for Association (str_inter_new: input molecule, output gaps, etc.)
    1. Function: Push Function (input push dict and molecules who should react)