Welcome to the SELFIES documentation!

SELFIES (SELF-referencIng Embedded Strings) is a 100% robust molecular string representation. A main objective is to use SELFIES as direct input into machine learning models, in particular in generative models, for the generation of outputs with guaranteed validity.

This library is intended to be light-weight and easy to use.

For explanation of the underlying principle (formal grammar) and experiments, please see the original paper.

For comments, bug reports or feature ideas, please use github issues or send an email to mario.krenn@utoronto.ca and alan@aspuru.com.

Indices and tables