Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`MoleculeFingerprints`
TopologicalFingerprint  |
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Details and Options
Examples
(4)
Basic Examples
(1)
Find the topological fingerprint for a molecule:
In[1]:=
 | TopologicalFingerprint |
Out[1]=
NumericArray
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Find the number of nonzero elements in the fingerprint:
In[2]:=
Total[%]
Out[2]=
488
List the nonzero elements:
In[3]:=
PositionIndex[Normal[%%]][1]//Short
Out[3]//Short=
{8,12,16,19,23,29,33,34,472,2003,2012,2026,2027,2038,2041,2042,2044}
Scope
(2)
Neat Examples
(1)
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