qsarify 0.1

QSARify: A tool for QSAR model development

qsarify

qsarify is a library of tools for the analysis of QSAR/QSPR datasets and models. This library is intended to be used to produce models which relate an X set of calculated chemical descriptors to a given numeric endpoint. Many great tools will take the geometry or string data of a given chemical and compute descriptors, which are numeric measures of the properties of these, but you can generate some of these with another one of my scripts, Free Descriptors.

Installation

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What is included right now?

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• Data preprocessing tools: data_tools
• Dimensionality reduction via clustering: clustering
• Feature selection:
  • Single threaded: feature_selection_single
  • Multi-threaded: feature_selection_multi
• Model Export and Visualization: model_export
• Cross Valiidation: cross_validation

Future Plans:

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