Hi,
It made me a bit mad, but I finally found the error origin.
If I have a "element.txt" in my working directory (like the one found in
openbabel dir, but just with
some lines), obprop or babel get mad:
With CCCN in a.smi:
babel a.smi -osmi
SSSCl amine
obprop a.smi
name amine
formula C3H9Cl
mol_weight 228.947
exact_mass 59.0735
canonical_SMILES SSSCl amine
If I go in an other directory and do
obprop ~/TOTO/a.smi : no error
If i rename element.txt with an other namet: no error...
If element.txt is empty or has no atom information:
obprop a.smi
==============================
*** Open Babel Warning in Init
Cannot initialize database
name amine
formula C3H9
mol_weight 0
exact_mass 59.0735
canonical_SMILES [H3][H2][H2] amine
==============================
*** Open Babel Warning in InChI code
amine :Unknown element(s):
==============================
*** Open Babel Error in InChI code
InChI generation failed
InChI -
num_atoms 13
num_bonds 12
num_residues 0
sequence -
num_rings 0
logP 1.0554
PSA 26.02
MR 19.2424
$$$$
One day work on that... painful :)
Regards,
Pascal
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