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