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 = 'CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](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))