Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`MoleculeFingerprints`
SubstructureKeyFingerprint  |
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Details and Options
Examples
(3)
Basic Examples
(2)
The simplest substructure patterns to use would be the elements of the periodic table:
In[1]:=
(patts=Map[MoleculePattern[{#},{}]&,ElementData[]])//Short
Out[1]//Short=
MoleculePattern
,MoleculePattern
,115,MoleculePattern
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Using this list of patterns we can find the elemental composition of a molecule:
In[2]:=
 | SubstructureKeyFingerprint |
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Out[2]=
MoleculePattern
19,MoleculePattern
1,MoleculePattern
3,MoleculePattern
1,MoleculePattern
1
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The above example shows clearly how this fingerprint function works, but it is really just an inefficient way to get the elemental composition. A more interesting set of keys is included in the paclet assets:
In[1]:=
patts=Get[PacletObject["WolframChemistry/MoleculeFingerprints"]["AssetLocation","FP3 Substructure Keys"]];Keys@patts
Out[1]=
{cation,anion,aldehyde or ketone,aldehyde,ketone,thioaldehyde or thioketone,thioaldehyde,thioketone,imine,hydrazone,semicarbazone,thiosemicarbazone,oxime,oxime ether,ketene,keten acetyl derivative***,carbonyl hydrate,hemiacetal,acetal,hemiaminal,aminal,thiohemiaminal,thioacetal,enamine,enol,enol ether,hydroxy compound,alcohol,primary alcohol,secondary alcohol,tertiary alcohol,1,2-diol,1,2-aminoalcohol,phenol,1,2-diphenol,enediol,ether,dialkyl ether,alkylaryl ether,diaryl ether,thioether,disulfide,peroxide,hydroperoxide,aryl,heteroatom,HBA,HBD,ring,carboxylic acid,ester,nitro,nitrile,aniline,urea}
In[2]:=
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Out[2]=
NumericArray
,NumericArray
,NumericArray
,NumericArray
,NumericArray
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In[3]:=
Total/@%
Out[3]=
{7,4,4,4,10}
Neat Examples
(1)
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""