ThetaSynthesis 0.1.0

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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())