Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations-Reference-Cited by-同舟云学术

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

Published:2019 Issue:6 Volume:10 Page:1692-1701
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Winter Robin¹²³⁴⁵^ORCID,Montanari Floriane¹²³⁴^ORCID,Noé Frank⁵⁶³⁴^ORCID,Clevert Djork-Arné¹²³⁴^ORCID

Affiliation:

1. Department of Bioinformatics

2. Bayer AG

3. Berlin

4. Germany

5. Department of Mathematics and Computer Science

6. Freie Universität Berlin

Abstract

Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous molecular descriptor.

Funder

. European Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C8SC04175J

Reference50 articles.

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