Synthesis of molecules with new and unique properties begins with determining which functional groups should exist in the molecule.  One strategy to find candidate molecules is to enumerate through all possibilities.  This work develops an enumeration algorithm by leveraging SMILES notation.  A stochastic procedure is also developed for cases where the number of candidate molecules is too large for enumeration.

Method to enumerate or stochastically build molecular structures from fragments

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.