lingyuzeng
5e7b236f31
Unify macrolactone detection, numbering, fragmentation, and splicing under the installable macro_lactone_toolkit package. - replace legacy src.* modules with the new package layout - add analyze/number/fragment CLI entrypoints and pixi tasks - migrate tests, README, and scripts to the new package API
35 lines
1.0 KiB
Python
35 lines
1.0 KiB
Python
from __future__ import annotations
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import argparse
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from rdkit import Chem
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from macro_lactone_toolkit.splicing import (
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activate_fragment,
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prepare_macrolactone_scaffold,
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splice_molecule,
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)
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def main() -> None:
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parser = argparse.ArgumentParser(description="Splice a fragment onto a prepared macrolactone scaffold.")
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parser.add_argument("--scaffold-smiles", required=True)
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parser.add_argument("--fragment-smiles", required=True)
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parser.add_argument("--position", required=True, type=int)
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parser.add_argument("--ring-size", type=int, default=None)
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parser.add_argument("--strategy", default="smart")
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args = parser.parse_args()
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scaffold, _ = prepare_macrolactone_scaffold(
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args.scaffold_smiles,
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positions=[args.position],
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ring_size=args.ring_size,
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)
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fragment = activate_fragment(args.fragment_smiles, strategy=args.strategy)
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product = splice_molecule(scaffold, fragment, position=args.position)
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print(Chem.MolToSmiles(product, isomericSmiles=True))
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if __name__ == "__main__":
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main()
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