BigSMARTS: A Topologically Aware Query Language and Substructure Search Algorithm for Polymer Chemical Structures-Reference-Cited by-同舟云学术

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BigSMARTS: A Topologically Aware Query Language and Substructure Search Algorithm for Polymer Chemical Structures

Published:2023-10-24 Issue:21 Volume:63 Page:6555-6568
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Rebello Nathan J.¹^ORCID,Lin Tzyy-Shyang¹^ORCID,Nazeer Heeba²,Olsen Bradley D.¹^ORCID

Affiliation:

1. Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

2. Department of Computer Science, Wellesley College, 106 Central Street, Wellesley, Massachusetts 02481, United States

Funder

Innovation and Technology Ecosystems

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00978

Reference33 articles.

1. Molecular graph convolutions: moving beyond fingerprints

2. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

3. Molecular representations in AI-driven drug discovery: a review and practical guide

4. Landrum, G. Rdkit Documentation Release, 2013.

5. Open Babel: An open chemical toolbox

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. The Block Copolymer Phase Behavior Database;Journal of Chemical Information and Modeling;2024-08-10

2. Heat-Resistant Polymer Discovery by Utilizing Interpretable Graph Neural Network with Small Data;Macromolecules;2024-04-12

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