from frowns import Smiles
from frowns import Smarts
mol = Smiles.smilin("CCN")
pattern = Smarts.compile("CCN")
# simple match
match = pattern.match(mol)
assert match
index = 1
for path in match:
print "match", index
print "\tatoms", path.atoms
print "\tbond", path.bonds
index = index + 1
print "*"*33
# more complicated match
pattern = Smarts.compile("C*")
match = pattern.match(mol)
assert match
index = 1
for path in match:
print "match", index
print "\tatoms", path.atoms
print "\tbond", path.bonds
index = index + 1
print "*"*33
pattern = Smarts.compile("[!N]-[!C]")
match = pattern.match(mol)
assert match
index = 1
for path in match:
print "match", index
print "\tatoms", path.atoms
print "\tbond", path.bonds
index = index + 1
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