🚀 PyQSAR for Python 3.x has been released!

You can now use pyqsar for Python 3.x from this repository.

👉 https://github.com/Chemoinfomatics/pyqsar3

Welcome to PyQSAR

pyqsar is a Python package for QSAR Modeling and Feature Selection.

It offers fast and high-performance feature selection capabilities.

The package is compatible with Python 2.7.

pyqsar is optimized for Jupyter (ipython notebook).

Dependencies

numpy>=1.12.0 / setuptools>=27.2.0 / pandas>=0.24.2 / scikit-learn>=0.18.1 / matplotlib>=2.0.2 / ipywidgets>=6.0.0 / ipython>=5.3.0 / bokeh>=0.12.5 / joblib>=0.11

Installation

$ conda install -c rdkit rdkit  #This package is required for drawing molecules.

$ pip install pyqsar

Getting Started with pyqsar

import pyqsar

Download this repository now and run the pyqsar tutorial directly in Jupyter!

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Citation

KIM, Sinyoung; CHO, Kwang‐Hwi. PyQSAR: A Fast QSAR Modeling Platform Using Machine Learning and Jupyter Notebook. Bulletin of the Korean Chemical Society, 2019, 40.1: 39-44.

✉️ Questions : For any further questions or inquiries, feel free to contact us at chokh@ssu.ac.kr , crong24601@gmail.com