WolframChemistry/Selfies | Paclet Repository

WolframChemistry`Selfies`

SplitSelfies

SplitSelfies [selfies]
	returns the symbols of the SELFIES string one-by-one with order preserved.

SplitSelfies[{ s 1 , s 2 ,…}]
	returns a list of results.

Details and Options



Examples

(3)

Basic Examples

(2)

Split a SELFIES string:

In[1]:=

SplitSelfies

["[C][O][C]"]

Out[1]=

{[C],[O],[C]}

Find all the tokens in a medium-sized molecule's SELFIES string:

In[1]:=

split=

SplitSelfies



ToSelfies

Molecule

Formula:

C

35

H

43

Cl

N

2

O

7

Atoms:

88

Bonds:

90



Out[1]=

{[C],[O],[C],[=C],[C],[=C],[Branch2],[Branch1],[#Branch2],[C],[C@H1],[N],[C],[=Branch1],[C],[=O],[/C],[=C],[/C],[C@@H1],[Branch1],[#C],[C@H1],[Branch1],[C],[C],[/C],[=C],[/C],[=C],[C],[=C],[C],[=C],[Ring1],[=Branch1],[O],[C],[=Branch1],[C],[=O],[C@H1],[Branch1],[#Branch1],[C],[C],[Branch1],[C],[C],[C],[O],[C],[=Branch1],[C],[=O],[C@H1],[Branch1],[C],[C],[C],[N],[C],[Ring2],[Ring2],[C],[=O],[C],[=C],[Ring2],[Ring2],[#Branch2],[Cl]}

Shuffle the tokens and rejoin them to create a different molecule:

In[2]:=