Create a wrapper script for running the program

[jonlandrum]

Synopsis
The instructions are simple to follow, but the few steps that are involved are mandatory and the ordering is strict. A wrapper script can be written to execute these commands for the user such running this script is all that is required in order to run the full program.

Acceptance Criteria

• Create a script install.py in the root directory of the project that optionally executes each of the commands found on lines 28-31 in the file README.md;
  • If the environment already exists, do not create another one
  • If the active Anaconda environment is already target-pred-py, do not run the activation command
  • If the required libraries are already installed, do not attempt to reinstall them
• Create a script target_pred.py in the root directory of the project that runs the full program
  • Utilize argparse in the same way as is currently implemented in the file src/models/predict_structuretomoa.py
  • Call install.py
  • Determine the OS of the system and set the PYTHONPATH variable accordingly:
    • If the system is either Linux, BSD, Mac, or another Unix variant, execute export PYTHONPATH=$PWD
    • If the system is Windows, execute env:PYTHONPATH=$pwd
  • Switch to the src/data directory and execute make_dataset.py
  • Switch to the src/features directory and execute build_features.py
  • Switch to the src/models directory and execute train_structuretomoa.py
  • Execute predict_structuretomoa.py and pass it the --smiles flag along with the argument received when the script was called

[ikmckenz]

Love this. I think I may actually prefer separate Windows and UNIX scripts though.