Appendix - Design and Use of Relational Databases in Chemistry - page 198

Create Or Replace Function openbabel.valid(smi Text) Returns
Boolean As $EOPY$
import openbabel
try:
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInFormat("smi")
return obc.ReadString(mol, smi)
return True
except:
return False
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.cansmiles(smi Text) Returns
Text As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInAndOutFormats("smi", "can")
if obc.ReadString(mol, smi):
mol.SetTitle("")
for a in openbabel.OBMolAtomIter(mol):
a.UnsetStereo()
for b in openbabel.OBMolBondIter(mol):
b.UnsetWedge()
b.UnsetHash()
b.UnsetUp()
b.UnsetDown()
return obc.WriteString(mol,1)
else:
raise ValueError("Error in input smiles")
return None
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.isosmiles(smi Text) Returns
Text As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInAndOutFormats("smi", "can")
if obc.ReadString(mol, smi):
mol.SetTitle("")
return obc.WriteString(mol,1)
else:
raise ValueError("Error in input smiles")
return None
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.keksmiles(smi Text) Returns
Text As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInAndOutFormats("smi", "smi")