Hi Андрей,
The GetMorganFingerprint function takes additional parameters. From
http://rdkit.org/Python_Docs/rdkit.Chem.rdMolDescriptors-module.html#GetMorganFingerprint
GetMorganFingerprint( (Mol)mol, (int)radius
[, (AtomPairsParameters)invariants=[]
[, (AtomPairsParameters)fromAtoms=[]
[, (bool)useChirality=False
[, (bool)useBondTypes=True
[, (bool)useFeatures=False
[, (bool)useCounts=True
[, (AtomPairsParameters)bitInfo=None]]]]]]])
-> UIntSparseIntVect :
Returns a Morgan fingerprint for a molecule
Specify the radius with the 'radius' parameter.
The 'fromAtoms' takes a list of atom indices. If you want to get the circular
fingerprint around atom 8 then pass in [8].
GetMorganFingerprintAsBitVect(...) is a similar function which returns a
bitstring fingerprint instead of a count fingerprint.
Cheers,
Andrew
da...@dalkescientific.com
> On Jun 18, 2018, at 21:33, Андрей Парамонов <cmr.p...@gmail.com> wrote:
>
> Hello!
>
> It is possible to get Morgan (circular) fingerprints for the molecule:
> GetMorganFingerprint(mol)
> but what is the best way to get fingerprints for a particular molecule
> atom and radius? I'm using Python RDKit bindings.
>
> Best wishes,
> Andrey Paramonov
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