Hi,
For some reason I'm facing a bug when I'm dealing with trying to get similarities between a large amount of molecules. I have the following code:
>>> from indigo import *
>>> indigo = Indigo()
molecules.append(mol)
except Exception as err:
print(smiles)
print(err)
continue
>>>
>>> molecules = []
>>>
>>> with open("../CompoundsInGI50.txt") as f:
... for line in f:
... linesplit = line.split(",")
... number = linesplit[0]
... smiles = linesplit[1]
... try:
... mol = indigo.loadMolecule(smiles)
... molecules.append(mol)
... except Exception as err:
... print(smiles)
... print(err)
... continue
...
>>> len(molecules)
31429
>>> molecules[0]
<indigo.IndigoObject object at 0x2b9540b43e48>
>>> molecules[0]
<indigo.IndigoObject object at 0x2b9540b43e48>
>>> indigo.similarity(molecules[0], molecules[0], 'tversky')
0.0
So as you can see, for some reason, finding the similarity between the same molecule gives me 0, and the similarity ALWAYS gives me 0 in this specific case. When I try loading another molecule manually, it doesn't seem to run into this error. Is there any possible reason why this might be happening or how to fix it?