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WolframChemistry`Selfies`

EncodingToSelfies

EncodingToSelfies [encoding,alphabet]
	converts a label or one-hot encoding into a SELFIES string

Examples

(2)

Basic Examples

(1)

Convert an encoding to a SELFIES string:

In[1]:=

EncodingToSelfies

[{3,3,2,3,3,3,3,2,6,3,1,2,0,4,5,1,1,3,2,3,3,3,3,1,6},{"[C@H1]","[Ring1]","[Branch1]","[C]","[O]","[C@@H1]","[Ring2]"},"Label"]

Out[1]=

[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]

In[2]:=

FromSelfies

@%

Out[2]=

CC1(C)CC(C1)[C@H1]2O[C@@H1]2C3(C)CC3

In[3]:=

MoleculePlot@%

Out[3]=

Neat Examples

(1)

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