WolframChemistry/Selfies | Paclet Repository

WolframChemistry`Selfies`

FromSelfies

FromSelfies [selfie]
	converts the input SELFIES string to a SMILES string.

FromSelfies [{ s 1 , s 2 ,…}]
	returns a list of SMILES strings.

FromSelfies [s,"Molecule"]
	converts the input to Molecule objects.

Examples

(2)

Basic Examples

(2)

Convert a SELFIES string to a SMILES string :

In[1]:=

FromSelfies

["[C][C][C][C][=Branch1][C][=O][S][C@@H1][C][C@@H1][Ring1][Ring1][C]"]

Out[1]=

CCCC(=O)S[C@@H1]1C[C@@H1]1C

Create a molecule:

In[2]:=

FromSelfies

["[C][C][C][C][=Branch1][C][=O][S][C@@H1][C][C@@H1][Ring1][Ring1][C]","Molecule"]

Out[2]=

Molecule

Formula:

C

8

H

14

OS

Atoms:

24

Bonds:

24



Convert a list of SELFIES strings to SMILES:

In[1]:=

FromSelfies

[{"[C][C][C@H1][C][=Branch2][Ring2][=Branch2][=N][N][=C][Branch2][Ring1][Ring1][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][C]","[C][O][C][C][O][C@H1][C][C@@H1][C@@H1][Branch1][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][NH2+1][C][C@H1][Branch1][Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][O][C][C]","[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N]"}]

Out[1]=

{CC[C@H1]1C(=NN=C(C2=C1C=C(OC)C(=C2)OC)C3=CC=C(C(=C3)OC)OC)C,COCCO[C@H1]1C[C@@H1]2[C@@H1](C[C@@H1]1CC(C)C)[NH2+1]C[C@H1](C2=O)C(=O)OCC,C[C@H1](C(=O)O)NC(=O)CN}

Convert a list of SELFIES strings to a list of molecules:

In[2]:=

FromSelfies

[{"[C][C][C@H1][C][=Branch2][Ring2][=Branch2][=N][N][=C][Branch2][Ring1][Ring1][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][C]","[C][O][C][C][O][C@H1][C][C@@H1][C@@H1][Branch1][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][NH2+1][C][C@H1][Branch1][Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][O][C][C]","[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N]"},"Molecule"]

Out[2]=

Molecule