Source code for molpher.examples.classic

import os
import sys

from molpher.algorithms.classic.run import run
from molpher.algorithms.settings import Settings


def main(args):
    # our source and target molecules
    cocaine = 'CN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2'
    procaine = 'O=C(OCCN(CC)CC)c1ccc(N)cc1'

    # path to a directory where results will be stored (read from command line if possible)
    storage_dir = None
    if len(args) == 2:
        storage_dir = os.path.abspath(args[1])
    else:
        storage_dir = 'classic_data'

    # initialize the exploration settings
    settings = Settings(
        cocaine
        , procaine
        , storage_dir
        , max_threads=4
    )

    run(settings)

if __name__ == "__main__":
    exit(main(sys.argv))