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

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Python Open Source » Development » Frowns

Frowns » frowns » test » test_chirality.py

from frowns import Smiles

m = Smiles.smilin("N[C@](C)(F)C(=O)O")
print "initial smiles:", m.arbsmiles(isomeric=1)
print "canonical smiles:", m.cansmiles(isomeric=1)

print
m = Smiles.smilin("[C@H](C)(F)(O)")
print "initial smiles:", m.arbsmiles(isomeric=1)
print "canonical smiles:", m.cansmiles(isomeric=1)

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