Welcome to PyQsar3, an upgraded version of pyqsar, which originally worked only with Python 2.7. PyQsar3 is designed to work with Python 3.9 or higher, offering enhanced functionality and features.
- Install:
pip install . - Upgrade:
pip install . --upgrade - Reinstall:
pip uninstall pyqsarandpip install .
Firstly, Clone the repository and install:
git clone https://github.com/Chemoinfomatics/pyqsar3.git
cd pyqsar3
conda env create -f environment.yml
#or use mama, which is way faster than conda
mamba env create -f environment.yml
conda activate ssu-lab-pyqsar3
#or
mamba activate ssu-lab-pyqsar3
pip install .
# or
pip install pyqsar3
For detailed usage instructions, refer to the Pyqsar3R.ipynb file included in this package.
If you use PyQsar3 in your work, please cite the following paper:
Sinyoug Kim and Kwang-Hwi Cho, PyQSAR: A Fast QSAR Modeling Platform Using Machine Learning and Jupyter Notebook. Bulletin of the Korean Chemical Society, 2019, 40.1: 39-44
For any further questions or inquiries, feel free to contact us at chokh@ssu.ac.kr.
