When I run the following Set_Protonation_State script (using RDKit_2011_03_2) I get the following unintelligible error.
Looks like something is not initialised. Can someone shed some light on
this?
Many Thanks.
JP
Range Error
idx
Violation occurred on line 154 in file
/share/apps/RDKit_2011_03_2/Code/GraphMol/ROMol.cpp
Failed Expression: 0 <= 4294967295 <= 28
****
Traceback (most recent call last):
File "/home/stuarta/Set_Protonation_State_2.py", line 89, in <module>
AllChem.Compute2DCoords(reagent1)
RuntimeError: Range Error
temp.smi
Description: application/smil
Set_Protonation_State_2.py
Description: Binary data
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