Using RDKit 2010.10
Some error messages need to be more helpful. For e.g. in a 10,000 molecule
smiles file:
[23:07:01] Can't kekulize mol
Traceback (most recent call last):
File "./x.py", line 314, in <module>
main()
File "./x.py", line 303, in main
mols = doSomething(...)
File "./x.py", line 185, in doSomething
mol_noH = Chem.RemoveHs(mol_h)
ValueError: Sanitization error: Can't kekulize mol
Or a "Cannot parse smiles" error give an indication of what is going on --
but I need to know which mol they are failing at...
Something like
[23:07:01] Can't kekulize mol (some id and/or textual smiles)
[23:07:01] Cannot parse smiles string ("Ccc1XXXcCCCC")
Would be more helpful...
Jean-Paul Ebejer
Early Stage Researcher
InhibOx Ltd
Pembroke House
36-37 Pembroke Street
Oxford
OX1 1BP
UK
(+44 / 0) 1865 262 034
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