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Retrosynthesis analysis tool
API Example:
from CGRtools import smiles, RDFWrite from ThetaSynthesis import RetroTree from ThetaSynthesis.synthon import RolloutSynthon target = smiles('CC(=O)NC1=CC=C(O)C=C1') target.canonicalize() tree = RetroTree(target, synthon_class=RolloutSynthon) with RDFWrite('acetaminophen.rdf') as f: for n in tree: path = tree.synthesis_path(n) for r in path: r.clean2d() f.write(r) print(tree.report())
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