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doc(cli): Add docstring
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kmaziarz committed Sep 5, 2023
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14 changes: 14 additions & 0 deletions syntheseus/cli/search.py
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"""Script for running end-to-end retrosynthetic search.
The supported single-step model types are listed in `syntheseus/reaction_prediction/cli/eval.py`;
each can be combined with either MCTS or Retro* to perform search.
Example invocation:
python ./syntheseus/cli/search.py \
inventory_smiles_file=[INVENTORY_SMILES_FILE_PATH] \
search_target="NC1=Nc2ccc(F)cc2C2CCCC12" \
model_class=LocalRetro \
model_dir=[MODEL_DIR] \
time_limit_s=60
"""

from __future__ import annotations

import datetime
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