Appendix - Design and Use of Relational Databases in Chemistry - page 200

if obc.ReadString(mol, smi):
return obc.WriteString(mol)
else:
raise ValueError("Error in input smiles")
return None
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.molfile_to_smiles(molfil Text)
Returns Text As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInAndOutFormats("sdf", "can")
if obc.ReadString(mol, molfil):
mol.SetTitle("")
return obc.WriteString(mol,1)
else:
raise ValueError("Error in input molfile")
return None
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.matches(smi Text, sma Text)
Returns Boolean As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInFormat("smi")
if obc.ReadString(mol, smi):
pat = openbabel.OBSmartsPattern()
if pat.Init(sma):
return pat.Match(mol)
else:
raise ValueError("Error in input smarts")
return None
else:
raise ValueError("Error in input smiles")
return None
$EOPY$ Language plpythonu Immutable;
Create Or Replace Function openbabel.count_matches(smi Text, sma
Text) Returns Integer As $EOPY$
import openbabel
obc = openbabel.OBConversion()
mol = openbabel.OBMol()
obc.SetInFormat("smi")
if obc.ReadString(mol, smi):
pat = openbabel.OBSmartsPattern()
if pat.Init(sma):
if pat.Match(mol):
return len(pat.GetUMapList())