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kNN-AD

Tropsha's kNN Applicability Domain

This repository contains code of a kNN applicability domain for a QSAR model. Reference to the paper


How to install?

Requirements:

  • Compiler: gcc
  • libboost: 1.48+

Compile:

> cd kNN-AD-master
> make

The binary version available is RHEL7 ready. Enjoy!


How to use?

Check notebook: HowTo.ipynb

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