Hi RDKiters,
I have problems with substructure matching in pandas and it's caused by
AvalonTools (L178 in current version of PandasTools). I'm not sure if this
is a bug or I'm doing something wrong. Here is a version of the code with
just Avalon part:
from rdkit.Avalon import pyAvalonTools as pyAvalonTools
x = Chem.MolFromSmarts('c1ccccc1')
pyAvalonTools.GetAvalonFP(x,isQuery=True,bitFlags=pyAvalonTools.avalonSSSBits)
---------------------------------------------------------------------------ValueError
Traceback (most recent call
last)<ipython-input-119-37184767f515> in <module>() 1
pyAvalonTools.GetAvalonFP(x,----> 2
isQuery=True,bitFlags=pyAvalonTools.avalonSSSBits)ValueError:
Sanitization error: Can't kekulize mol
It works if I force Chem.PatternFingerprint as _fingerprinter
Cheers,
Samo
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