SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

21 Mar 2017 Esben Jannik Bjerrum

Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES strings, which is a reason that canonical SMILES have been defined, which ensures a one to one correspondence between SMILES string and molecule... (read more)

PDF Abstract

Results from the Paper


  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods used in the Paper