Here’s code to draw the on-bit fragments in the hashed Morgan fingerprints.
mol = Chem.MolFromSmiles('CCC')
bi = {}
cfp = AllChem.GetHashedMorganFingerprint(mol, 2, nBits=1024, bitInfo=bi)
on_bits = [x for x in bi]
prints = [(mol, x, bi) for x in on_bits]
Draw.DrawMorganBits(prints, molsPerRow=4, legends=[str(x) for x in on_bits])
On 2 Nov 2022, at 16.52, Brianna Greenstein
<[email protected]<mailto:[email protected]>> wrote:
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Hi, I had some questions about Morgan fingerprint counts. I used
AllChem.GetHashedMorganFingerprint(mol, 2, nBits=2048) to get counts as
descriptors for ML models. I am looking at the feature importance and some of
these bits came up as important. I had a few questions on understanding these
hashed fingerprints.
1. Are the structures the bits represent the same for
GetHashedMorganFingerprint and GetMorganFingerprintasBitVect?
1. How can I visualize what a specific bit in the hashed morgan fingerprint
looks like? Can I use DrawMorganBit to visualize it the same way I would for
the normal fingerprint?
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