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Questions - rdkit

'Must be real number, not str' Issue

I am trying to compute dielectric constant of molecules using code from Research Gate (DOI: 10.1039/C9CP01704F). For some molecules it works perfectly but for some I am getting following error: Must ...
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Pepe523869

python

rdkit

Votes: 0

Answers: 1

Latest Answer

Looks like dc in get_output_line() might be a string, is it expected? Your code doesn't handle this case - ' %8.4f' % dc requires dc to be a number. Perhaps you meant to replace ValueError with a Type...
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Pavel Karateev

When using RDKIT, object is not iterable error appears

I am trying to use tanimoto similarity to compare molecular fingerprints using rdkit. I am trying to compare the two items in list 1 with the one item in list 2. However, I get getting an error. I do ...
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Msamericana1

python

rdkit

Votes: 0

Answers: 1

Latest Answer

The Mol object is the name of the rdkit class that is returned when you call Chem.MolFromSmiles, not one of your variable names. The error says that the Mol object is not iterable (it is a single mol...
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JoshuaBox

RDkit fingerprint

I have 100 polymers and I want to compare their solubility by their fingerprint. By using rdkit I reach a list of bits for each polymer like as [39, 80, 152, 233, 234, 265, 310, 314, 321, 356, 360...
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Arash tayyebi

polymer

fingerprint

rdkit

Votes: 0

Answers: 1

Latest Answer

Based on your problem, I believe you use Morgan Fingerprint with radius=2 and fpSize=1024. However, count fingerprint results in a list of hashed value. If you want to deal with comparison, I suggeste...
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Take Ichiru

C++ error message when using python with rdkit

I am using rdkit to use tanimoto similarity to compare molecular fingerprints. However, when I do so, it gives me an error regarding C++. I'm not sure whats incorrect in my code. I provided a code a ...
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Msamericana1

python

c++

rdkit

Votes: 0

Answers: 1

Latest Answer

The error is in the line ms1 = [Chem.MolFromSmiles(stringz)] You're passing stringz as input which is a list. It should be ms1 = [Chem.MolFromSmiles(x)]
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betelgeuse

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