HDAC1-classifier-based-on-KNN

Python program for construction and evaluation of classifiers of bioactivity of HDAC1 compounds bsed on KNN.

INTRODUCTION

Five steps are involved, including preprocessing, calculation of fingerprints, calculation of molecular descriptors, feature selection of descriptors, constraction and evaluation of KNN models

USAGE

1.Version of python ：2.7
2.Packaegs：pandas、numpy、scikitlearn、Rdkit、Chemopy
3.Prior to run the program, the filepath of data file with suffix .csv need to be added.