Python module for calculating pairwise correlation coefficients for Qikprop descriptors and measured activity data

Zip file with Python module used to correlate compound descriptors predicted with Schroedinger QikProp with observed anti-parasitic effect against T. brucei brucei bloodstream forms. The script allows a leave-one-out analysis in addition to the default correlation analysis, where data for each compound is skipped once before the correlation analysis is re-performed. An example config file is provided with the zip-archive. For further instructions and information on the available settings, also refer to the README file.

压缩文件包含用于将 Schrödinger QikProp 预测的化合物描述符与对 Trypanosoma brucei brucei 血流形式的抗寄生虫效果进行关联的 Python 模块。脚本不仅支持默认的关联分析，还允许进行留一法分析，即在关联分析重新执行之前，将每个化合物的数据跳过一次。zip 存档中附带了一个示例配置文件。有关可用设置的进一步说明和信息，请参阅 README 文件。