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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`
MoleculeDistance
​
MoleculeDistance
[
mol
1
,
mol
2
]
gives the fingerprint distance between the given molecules.
​
Details and Options

Examples  
(3)
Basic Examples  
(1)
Find the distance between two molecules:
In[1]:=
MoleculeDistance
Molecule
Formula:
C
21
H
21
O
3
P
Atoms:
46
Bonds:
48
,Molecule
Formula:
C
23
H
15
N
O
3
Atoms:
42
Bonds:
46

Out[1]=
0.765957
In[2]:=
MoleculeDistance
Molecule
Formula:
C
21
H
21
O
3
P
Atoms:
46
Bonds:
48
,Molecule
Formula:
C
23
H
15
N
O
3
Atoms:
42
Bonds:
46
,DistanceFunctionDiceDissimilarity
Out[2]=
0.62069
Find the distance between two less similar molecules:
In[3]:=
MoleculeDistance
Molecule
Formula:
C
21
H
21
O
3
P
Atoms:
46
Bonds:
48
,Molecule
Formula:
C
5
H
6
F
2
O
4
Atoms:
17
Bonds:
16

Out[3]=
1.
Scope  
(2)

SeeAlso
MoleculeDistanceMatrix
 
▪
MoleculeNearest
 
▪
AtomPairFingerprint
 
▪
Molecule
 
▪
ExtendedConnectivityFingerprint
 
▪
$DefaultFingerprintType
TechNotes
▪
Substructure Screening
RelatedGuides
▪
Molecule Fingerprints
▪
Molecular Structure & Computation
RelatedLinks
Molecular Structure & Computation
""

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