Identification Schemes for Metal-Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis

Benjamin J. Bucior, Andrew S. Rosen, MacIej Haranczyk, Zhenpeng Yao, Michael E. Ziebel, Omar K. Farha, Joseph T. Hupp, J. Ilja Siepmann, Alán Aspuru-Guzik, Randall Q. Snurr

Research output: Contribution to journalArticle

Abstract

The modular nature of metal-organic frameworks (MOFs) leads to a very large number of possible structures. High-throughput computational screening has led to a rapid increase in property data that has enabled several potential applications for MOFs, including gas storage, separations, catalysis, and other fields. Despite their rich chemistry, MOFs are typically named using an ad hoc approach, which can impede their searchability and the discovery of broad insights. In this article, we develop two systematic MOF identifiers, coined MOFid and MOFkey, and algorithms for deconstructing MOFs into their building blocks and underlying topological network. We review existing cheminformatics formats for small molecules and address the challenges of adapting them to periodic crystal structures. Our algorithms are distributed as open-source software, and we apply them here to extract insights from several MOF databases. Through the process of designing MOFid and MOFkey, we provide a perspective on opportunities for the community to facilitate data reuse, improve searchability, and rapidly apply cheminformatics analyses.

Original languageEnglish
JournalCrystal Growth and Design
DOIs
Publication statusAccepted/In press - Jan 1 2019

Fingerprint

Metals
metals
reuse
Parallel algorithms
Catalysis
catalysis
format
Screening
screening
Crystal structure
Throughput
chemistry
computer programs
crystal structure
Molecules
gases
molecules

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Bucior, B. J., Rosen, A. S., Haranczyk, M., Yao, Z., Ziebel, M. E., Farha, O. K., ... Snurr, R. Q. (Accepted/In press). Identification Schemes for Metal-Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis. Crystal Growth and Design. https://doi.org/10.1021/acs.cgd.9b01050

Identification Schemes for Metal-Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis. / Bucior, Benjamin J.; Rosen, Andrew S.; Haranczyk, MacIej; Yao, Zhenpeng; Ziebel, Michael E.; Farha, Omar K.; Hupp, Joseph T.; Siepmann, J. Ilja; Aspuru-Guzik, Alán; Snurr, Randall Q.

In: Crystal Growth and Design, 01.01.2019.

Research output: Contribution to journalArticle

Bucior, BJ, Rosen, AS, Haranczyk, M, Yao, Z, Ziebel, ME, Farha, OK, Hupp, JT, Siepmann, JI, Aspuru-Guzik, A & Snurr, RQ 2019, 'Identification Schemes for Metal-Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis', Crystal Growth and Design. https://doi.org/10.1021/acs.cgd.9b01050
Bucior, Benjamin J. ; Rosen, Andrew S. ; Haranczyk, MacIej ; Yao, Zhenpeng ; Ziebel, Michael E. ; Farha, Omar K. ; Hupp, Joseph T. ; Siepmann, J. Ilja ; Aspuru-Guzik, Alán ; Snurr, Randall Q. / Identification Schemes for Metal-Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis. In: Crystal Growth and Design. 2019.
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