inchifrommol

inchifrommol.sql

# Create function
create or replace function inchi_mol(x text)
returns text
AS $$
from rdkit import Chem
from rdkit.Chem import AllChem
file = open("/home/chembl/logerror2.txt","a")
try :
    m=Chem.MolFromInchi(x)
    if m is not None :
        try:
            AllChem.Compute2DCoords(m)
            
        except (RuntimeError,ValueError,TypeError,Exception):
            pass
            file.write("2DCoords Error:")
            file.write(x)
            file.write("\n")
        try :
            return Chem.MolToMolBlock(m)
        
        except (RuntimeError,ValueError,TypeError,Exception) :
            pass
            file.write("Molblock Error:")
            file.write(x)
            file.write("\n")
    else:            
        file.write("Inchi to Mol Error:")
        file.write(x)
        file.write("\n")
except :
    pass
    file.write("Mol Error:")
    file.write("\n")
    
file.close()        
$$ LANGUAGE plpython2u SECURITY DEFINER ;