Wolfram Language Paclet Repository

Community-contributed installable additions to the Wolfram Language

WolframChemistry/Selfies

(0.1.0) current version: 1.0.0 »

SELF-referencIng Embedded Strings

Contributed By: Jason Biggs, Wolfram Research

SELFIES (SELF-referencIng Embedded Strings) is a string encoding for a chemical structure, like the "SMILES" or "InChI" formats. What sets SELFIES apart is its robustness with respect to token rearrangement. Take a given SELFIES string and rearrange the components and you are left with a valid SELFIES string, with no exception. This is in contrast to the SMILES representation, where an unmatched parenthesis or ring closure can lead to a syntactically invalid string. The aim of SELFIES is to provide a framework for generative machine learning models, to create entirely new molecules from mixing and matching components from existing molecules.

Installation Instructions

To install this paclet in your Wolfram Language environment, evaluate this code:
PacletInstall["WolframChemistry/Selfies"]

Details

The Selfies paclet requires a working python installation, version 3.7 or greater, with the pyzmq package installed. See Configure Python for ExternalEvaluate for more instructions. The selfies python package will be installed via the pip package installer, and is used for converting between SMILES and SELFIES strings.

Paclet Guide

Examples

Basic Examples (4) 

Generate a SELFIES string from a Molecule:

In[1]:=
(* Evaluate this cell to get the example input *) CloudGet["https://www.wolframcloud.com/obj/7811c6fa-d236-46ac-a6f2-9f087ec1b308"]
Out[1]=

Convert the output back to a SMILES string:

In[2]:=
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Out[2]=

Find all the tokens contained within the SELFIES string:

In[3]:=
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Out[3]=

Taken the list of tokens and combine them to create new molecules:

In[4]:=
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Out[4]=

Publisher

WolframChemistry

Disclosures

Compatibility

Wolfram Language Version 12.3

Version History

  • 1.0.0 – 07 December 2023
  • 0.1.1 – 12 October 2022
  • 0.1.0 – 05 October 2022

License Information

MIT License

Paclet Source

Source Metadata

  • Citation:
    • Krenn, M., Häse, F., Nigam, A., Friederich, P., & Aspuru-Guzik, A. (2020). Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation. In Machine Learning: Science and Technology (Vol. 1, Issue 4, p. 045024). IOP Publishing

See Also