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Chytorch RxnMap
Semisupervised Model trained on USPTO and Pistachio datasets.
Publication (Preprint) with details.
Installation
Use pip install chytorch-rxnmap to install release version.
Or pip install . in source code directory to install DEV version.
Perform Atom-to-atom mapping
AAM integrated into chython package and available as reaction object method. See chython documentation here.
from chython import smiles
r = smiles('OC(=O)C(=C)C=C.C=CC#N>>OC(=O)C1=CCCC(C1)C#N')
r.reset_mapping()
print(format(r, 'm'))
>> [C:2]([C:4](=[CH2:5])[CH:6]=[CH2:7])(=[O:3])[OH:1].[CH2:8]=[CH:9][C:10]#[N:11]>>[O:3]=[C:2]([OH:1])[C:4]=1[CH2:5][CH:9]([C:10]#[N:11])[CH2:8][CH2:7][CH:6]=1
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