WolframChemistry/Selfies | Paclet Repository

WolframChemistry`Selfies`

ToSelfies

ToSelfies [smi]
	converts the given SMILES to a SELFIES string.

ToSelfies [mol]
	generates a SMILES string from mol and converts to a SELFIES.

ToSelfies [{ s 1 , s 2 ,…}]
	returns a list of SELFIES strings.

Details and Options

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Examples

(3)

Basic Examples

(2)

Convert a SMILES string to a SELFIES string:

In[1]:=

ToSelfies

["OC[C@H]1N(C[C@@H]([C@@H]1O)O)Cc1csc2c1ncnc2O"]

Out[1]=

[O][C][C@H1][N][Branch1][#Branch2][C][C@@H1][Branch1][Branch1][C@@H1][Ring1][Branch1][O][O][C][C][=C][S][C][=C][Ring1][Branch1][N][=C][N][=C][Ring1][=Branch1][O]

Convert a molecule to a SELFIES string:

In[1]:=

ToSelfies

Molecule

Formula:

C

9

H

11

N

O

2

Atoms:

23

Bonds:

24



Out[1]=

[N][C@@H1][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][O]

Options

(1)



TechNotes

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Generating Molecules With SELFIES

RelatedGuides

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Selfies Functions

RelatedLinks

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Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representationMario Krenn, Florian Haese, AkshatKumar Nigam, Pascal Friederich, Alan Aspuru-Guzik