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J Chem Inf Model. 2016 Dec 27;56(12):2292-2297. doi: 10.1021/acs.jcim.6b00505. Epub 2016 Nov 16.
MayaChemTools is a growing collection of Perl scripts, modules, and classes to support a variety of computational drug discovery needs, such as manipulation and analysis of data, generation of two-dimensional (2D) fingerprints, similarity searching, and calculation of physicochemical properties. MayaChemTools provides command line scripts for the following tasks: manipulation and analysis of data in SD, CSV/TSV, sequence/alignments, and PDB files; calculation of a key set of physicochemical properties, such as molecular weight, hydrogen bond donors and acceptors, logP, and topological polar surface area; generation of 2D fingerprints corresponding to atom neighborhoods, atom types, E-state indices, extended connectivity, MACCS keys, path lengths, topological atom pairs, topological atom triplets, topological atom torsions, topological pharmacophore atom pairs, and topological pharmacophore atom triplets; similarity searching and calculation of similarity matrices using available 2D fingerprints; listing properties of elements in the periodic table, amino acids, and nucleic acids; and exporting data from relational databases. An extensive set of modules and classes are also available for custom development. MayaChemTools is freely available online at www.MayaChemTools.org , under the terms of the GNU LGPL, as published by the Free Software Foundation.
玛雅化学工具是一个不断发展的 Perl 脚本、模块和类集合，用于支持各种计算药物发现需求，如数据的操作和分析、二维（2D）指纹生成、相似性搜索和物理化学性质计算。玛雅化学工具提供了以下任务的命令行脚本：SD、CSV/TSV、序列/比对和 PDB 文件中数据的操作和分析；关键物理化学性质的计算，如分子量、氢键供体和受体、logP 和拓扑极性表面积；对应于原子邻域、原子类型、E-状态指数、扩展连接、MACCS 键、路径长度、拓扑原子对、拓扑原子三胞胎、拓扑原子扭转、拓扑药效原子对和拓扑药效原子三胞胎的 2D 指纹生成；使用可用 2D 指纹进行相似性搜索和相似性矩阵计算；列出元素周期表、氨基酸和核酸中元素的性质；以及从关系数据库中导出数据。还提供了大量的模块和类，可用于定制开发。玛雅化学工具可在网上免费获得，网址是 www.MayaChemTools.org ，根据自由软件基金会发布的 GNU LGPL 条款。
