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Review Article

KNIME Vernalis化学信息学社区贡献五年

卷 27, 期 38, 2020

页: [6495 - 6522] 页: 28

弟呕挨: 10.2174/0929867325666180904113616

open access plus

摘要

自2013年6月正式发布为KNIME社区贡献以来，Vernalis KNIME节点已从单个节点（“ PDB连接器”节点）增加到大约126个节点（2017年11月； 1.12.0版）； 此外，核心KNIME产品已采用了许多节点。 在这篇评论中，我们提供了当前公共发行版的简短时间表以及当前节点的概述。 我们将更专注于三个特定领域：通过Web服务访问公开信息的节点，提供不依赖化学信息工具包的化学信息功能的节点，以及使用KNIME中存在的一种化学信息工具包的节点。 我们将以许多案例研究作为结束，这些案例研究证明了在Vernalis使用KNIME。

关键词: KNIME社区贡献，化学信息学，配对分子对（MMP，MMPA），蛋白质数据库（PDB），序列，指纹，SMILES，主要惯性矩（PMI）。

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