Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`Selfies`
SelfiesEncoding |
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Examples
(1)
Basic Examples
(1)
Create an alphabet from a SELFIES string:
In[1]:=
alphabet=
selfies=
["CC1(C)CC(C1)[C@H]1O[C@@H]1C1(C)CC1"]
 | SelfiesAlphabet |
 | ToSelfies |
Out[1]=
{[O],[C@@H1],[Ring2],[Branch1],[Ring1],[C@H1],[C]}
Use the alphabet to encode the string to a numeric vector:
In[2]:=
 | SelfiesEncoding |
Out[2]=
{6,6,3,6,6,6,6,3,2,6,4,3,5,0,1,4,4,6,3,6,6,6,6,4,2}
Create a one-hot encoding:
In[3]:=
| SelfiesEncoding |
Out[3]//MatrixForm=
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | 0 |
0 | 1 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 |
Convert the encoding back to a SELFIES string:
In[4]:=
| EncodingToSelfies |
Out[4]=
[C][C][Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C@H1][O][C@@H1][Ring1][Ring1][C][Branch1][C][C][C][C][Ring1][Ring2]
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See Also
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