test_trustedsmiles2.py : » Development » Frowns » frowns » test » Python Open Source

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Python Open Source » Development » Frowns

Frowns » frowns » test » test_trustedsmiles2.py

from frowns.perception import sssr,TrustedSmiles
from frowns import Smiles

s = 'c12[nH]c(c3ccc(CC)cc3)[nH0]c2[nH0]ccc1'
m = Smiles.smilin(s, transforms=[sssr.sssr, TrustedSmiles.trusted_smiles])

print m.arbsmarts()
for atom in m.atoms:
    print atom.symbol, atom.hcount, atom.explicit_hcount

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