Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`MoleculeFingerprints`
AtomPairFingerprint  |
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Details and Options
Examples
(13)
Basic Examples
(1)
Find the atom-pair fingerprint for a molecule:
In[1]:=
 | AtomPairFingerprint |
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Out[1]=
NumericArray
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Find the number of nonzero elements in the fingerprint:
In[2]:=
Total[%]
Out[2]=
144
List the nonzero elements:
In[3]:=
PositionIndex[Normal[%%]][1]
Out[3]=
{12,19,36,44,54,61,62,86,93,99,102,107,125,126,138,140,149,158,162,167,177,191,192,201,203,212,223,232,255,256,271,295,304,312,313,337,344,375,378,401,406,407,427,499,531,538,564,570,653,705,757,760,776,791,800,819,838,857,859,869,881,884,902,903,922,924,941,943,985,987,999,1006,1008,1010,1011,1025,1026,1033,1049,1051,1060,1083,1089,1097,1098,1121,1130,1132,1155,1186,1193,1195,1207,1223,1240,1269,1285,1286,1293,1296,1317,1326,1328,1335,1350,1351,1358,1359,1389,1391,1395,1411,1412,1454,1457,1475,1476,1498,1500,1507,1522,1594,1612,1657,1670,1671,1678,1679,1733,1736,1741,1744,1773,1775,1802,1807,1845,1848,1865,1872,1878,1898,1910,1961}
Scope
(3)
Options
(7)
Applications
(1)
Neat Examples
(1)
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""