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MoleculeFingerprints

Guides

  • Molecule Fingerprints

Tech Notes

  • Substructure Screening

Symbols

  • AtomPairFingerprint
  • ExtendedConnectivityFingerprint
  • LayeredFingerprint
  • MACCSKeysFingerprint
  • MoleculeDistanceMatrix
  • MoleculeDistance
  • MoleculeNearest
  • PatternFingerprint
  • SubstructureKeyFingerprint
  • TopologicalFingerprint
  • $DefaultFingerprintFormat
  • $DefaultFingerprintType
WolframChemistry`MoleculeFingerprints`
ExtendedConnectivityFingerprint
​
ExtendedConnectivityFingerprint
[mol,"format"]
returns the extended connectivity fingerprint for the given molecule with the given output format..
​
​
ExtendedConnectivityFingerprint
["format"]
returns a function that can be applied to molecules.
​
Details and Options

Examples  
(12)
Basic Examples  
(1)
Find the atom-pair fingerprint for a molecule and
SparseArray
:
In[1]:=
ExtendedConnectivityFingerprint
[Molecule["CCNc1c(C)cc(c2c1nccc2)Cc1cnc(nc1N)N"]]
Out[1]=
NumericArray
Type: Integer8
Dimensions: {2048}

Find the number of nonzero elements in the fingerprint:
In[2]:=
Total[%]
Out[2]=
46
List the nonzero elements:
In[3]:=
PositionIndex[Normal[%%]][1]
Out[3]=
{81,85,248,279,285,295,379,382,410,449,634,876,942,1009,1044,1058,1069,1089,1153,1172,1185,1294,1350,1358,1359,1381,1392,1417,1431,1453,1458,1459,1460,1536,1574,1579,1723,1725,1727,1751,1775,1856,1867,1874,1940,1973}
Scope  
(3)

Options  
(7)

Neat Examples  
(1)

SeeAlso
Molecule
 
▪
FeatureExtract
 
▪
TopologicalFingerprint
 
▪
MoleculeDistance
 
▪
AtomPairFingerprint
TechNotes
▪
Substructure Screening
RelatedGuides
▪
Molecule Fingerprints
▪
Molecular Structure & Computation
RelatedLinks
Molecular Structure & Computation
""

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