Protocol for creating representations of molecular structures using a polymer-specific decoder

使用聚合物特定解码器创建分子结构表示的协议

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作者:Yannik Köster, Julian Kimmig, Stefan Zechel, Ulrich S Schubert

Abstract

To supply chemical structures of polymers for machine learning applications, decoding is necessary. Here, we present a protocol for generating polymer fingerprints (PFPs), which are representations of molecular structures, using a polymer-specific decoder. We outline steps for downloading, installing, and basic application of the software. Moreover, we present procedures for processing and analyzing polymer structure data and the preparation for integration into machine learning methods. On this basis, we explain how artificial neural networks can be utilized to predict polymer properties. For complete details on the use and execution of this protocol, please refer to Köster et al.1.

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