BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules by Lin, Tzyy-Shyang, Coley, Connor Wilson, Mochigase, Hidenobu, Beech, Haley K., Wang, Wencong, Wang, Zi, Woods, Eliot, Craig, Stephen L., Johnson, Jeremiah A., Kalow, Julia A., Jensen, Klavs F, Olsen, Bradley D

“…The new system is based on the popular "simplified molecular-input line-entry system" (SMILES), and it aims to provide representations that can be used as indexing identifiers for entries in polymer databases. …”
Get full text

Extending BigSMILES to non-covalent bonds in supramolecular polymer assemblies by Zou, Weizhong, Martell Monterroza, Alexis, Yao, Yunxin, Millik, S Cem, Cencer, Morgan M, Rebello, Nathan J, Beech, Haley K, Morris, Melody A, Lin, Tzyy-Shyang, Castano, Cleotilde S, Kalow, Julia A, Craig, Stephen L, Nelson, Alshakim, Moore, Jeffrey S, Olsen, Bradley D

“…<jats:p>Non-covalent BigSMILES enables the representation of donor/acceptor interactions and delocalized bonds for polymer assemblies.…”
Get full text

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application by Coley, Connor W, Green, William H, Jensen, Klavs F

“…We also introduce an open-source implementation of a retrosynthetic template extraction algorithm to generate SMARTS patterns from atom-mapped reaction SMILES strings. In this application note, we describe the implementation of these two pieces of code and illustrate their use through many examples.…”
Get full text

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors by Guan, Yanfei, Coley, Connor Wilson, Wu, Haoyang, Ranasinghe, Duminda S, Heid, Esther, Struble, Thomas J, Pattanaik, Lagnajit, Green Jr, William H, Jensen, Klavs F

“…Using predicted descriptors, the fusion model is end-to-end, and requires approximately only 70 ms per reaction to predict the selectivity from reaction SMILES strings.…”
Get full text

PolyDAT: A Generic Data Schema for Polymer Characterization by Lin, Tzyy-Shyang, Rebello, Nathan J, Beech, Haley K, Wang, Zi, El-Zaatari, Bassil, Lundberg, David J, Johnson, Jeremiah A, Kalow, Julia A, Craig, Stephen L, Olsen, Bradley D

“…By providing a standard format to digitalize data, PolyDAT serves not only as an extension to BigSMILES that provides the necessary quantitative information but also as a standard channel for researchers to share polymer characterization data.…”
Get full text

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions by Spiekermann, Kevin, Pattanaik, Lagnajit, Green, William H

“…These reactions involve H, C, N, and O, contain up to seven heavy atoms, and have cleaned atom-mapped SMILES. Our higher-accuracy coupled-cluster barrier heights differ significantly (RMSE of ∼5 kcal mol<jats:sup>−1</jats:sup>) relative to those calculated at <jats:italic>ω</jats:italic>B97X-D3/def2-TZVP. …”
Get full text