Source code for molpher.examples.classic

import os
import sys

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


[docs]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))