Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`Selfies`
SelfiesCounts  |
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Examples
(1)
Basic Examples
(1)
Find the frequency of SELFIES tokens in an entity class:
In[1]:=
 | SelfiesCounts |
 | ToSelfies |
 | lipids | CHEMICALS |
Out[1]=
[C]738,[=C]14,[=Branch1]53,[=O]51,[Ring1]10,[O]48,[Branch1]13,[F]1,[#Branch2]2,[#Branch1]3,[N]2,[Branch2]6,[Ring2]2,[=N]1,[=Branch2]2,[O-1]5,.4,[Na+1]2,[K+1]2,[P]1,[N+1]1
Compare this to the tokens found in thiazoles:
In[2]:=
| SelfiesCounts |
| ToSelfies |
| thiazoles | CHEMICALS |
Out[2]=
[C]2237,[=C]935,[S]352,[=N]231,[Ring1]595,[Branch1]651,[N]349,[=Branch1]650,[Ring2]271,[#N]8,[=O]254,[O]180,[=Branch2]102,[Branch2]85,[N+1]27,[O-1]40,[Cl]30,.46,[F]22,[Si]1,[#Branch1]51,[Br]25,[#Branch2]22,[S-1]3,[Na+1]9,[#C]7,[P]8,[=S]2,[Br-1]3,[Cl-1]2,[=N+1]10,[I-1]6,[B]1,[Sn]1,[Zn+2]1,[NH3+1]1,[=Ring1]2,[Cl+3]2
Compare this to the tokens found in mineral acids:
In[3]:=
| SelfiesCounts |
| ToSelfies |
| mineral acids | CHEMICALS |
Out[3]=
[F]1,[S]4,[Cl]2,[N]2,[=N+1]1,[=N-1]1,[=Branch1]13,[C]21,[=O]13,[O]28,[B]1,[Branch1]8,[N+1]2,[O-1]2,[Br]2,[P]4,[Cr]1,[I]2
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