A path to next-generation reproducibility in cheminformatics

作     者：Clark, Robert D. 

作者机构：Simulat Plus Inc 42505 10th St West Lancaster CA 93534 USA 

出 版 物：《JOURNAL OF CHEMINFORMATICS》 (化学信息学杂志)

年 卷 期：2019年第11卷第1期

页      面：62-62页

核心收录：

学科分类：081704[工学-应用化学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

主　　题：Reproducibility Consilience Triangulation Replicability Reimplementation Algorithm validation 

摘      要：Currently, the submission guidelines for the Journal of Cheminformatics say it will only publish research or software that is entirely reproducible by third parties. They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and states that source code must be provided. I submit that this definition of reproducibility is too narrow-that a cheminformatics method can only truly be replicated by reimplementing it from a detailed, step-by-step high-level description to determine how reliably the algorithm per se does what it is intended to do.