Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`MoleculeFingerprints`
MACCSKeysFingerprint |
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Details and Options
Examples
(1)
Basic Examples
(1)
Find the MACCS keys fingerprint for a molecule:
In[1]:=
 | MACCSKeysFingerprint |
Out[1]=
NumericArray
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Find the number of nonzero elements in the fingerprint:
In[2]:=
Total[%]
Out[2]=
39
List the nonzero elements:
In[3]:=
PositionIndex[Normal[%%]][1]
Out[3]=
{26,39,54,66,78,80,81,83,85,91,99,101,102,106,107,109,115,121,122,126,132,134,136,138,143,145,146,150,151,152,154,156,157,159,161,162,163,164,166}
Get the fingerprint as a sparse array:
In[4]:=
| MACCSKeysFingerprint |
Out[4]=
SparseArray
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""