def read_text( self, text):
# reaction support
if ">" in text:
if text.count(">") != 2:
raise oasa_exceptions.oasa_smiles_error( "Only two '>' characters are supported in SMILES reactions. %d present" % text.count(">"))
parts = text.split( ">")
res = []
for part in parts:
res.append( self._read_string( part))
if not self.last_status == self.STATUS_OK:
res = []
break
if not res:
self.result = []
return []
else:
react = reaction.reaction()
for p in res[0]:
react.reactants.append( reaction.reaction_component( p))
for p in res[2]:
react.products.append( reaction.reaction_component( p))
for p in res[1]:
react.reagents.append( reaction.reaction_component( p))
self.result = [react]
return self.result
else:
return self._read_string( text)
def test1(self): mol = smiles.text_to_mol( "CCCO") rc = reaction.reaction_component( mol, 2) self.assertEqual( rc.stoichiometry, 2) self.assertRaises( Exception, reaction.reaction_component, mol, "x") self.assertRaises( Exception, rc._set_stoichiometry, "x") self.assertRaises( Exception, reaction.reaction_component, 2, 2) self.assertRaises( Exception, rc._set_molecule, "x")
def test1(self):
mol = smiles.text_to_mol("CCCO")
rc = reaction.reaction_component(mol, 2)
self.assertEqual(rc.stoichiometry, 2)
self.assertRaises(Exception, reaction.reaction_component, mol, "x")
self.assertRaises(Exception, rc._set_stoichiometry, "x")
self.assertRaises(Exception, reaction.reaction_component, 2, 2)
self.assertRaises(Exception, rc._set_molecule, "x")
