IQSAR is a project designed to enable chemoinformaticians to make reproducible QSARs purely in Jupyter or Python. It is meant for use with the Jupyter notebook and currently only supports Python 2 but is being rewritten to support Python 3. In order to run IQSAR, clone this git, change to the IQSAR directory, and do:
python setup.py install
IQSAR is an ongoing project and I would appreciate any feedback.
| Dependencies: |
|---|
| scikit-learn 0.15+* |
| numpy 1.8+* |
| scipy* |
| pandas* |
| ipython 3.0+* |
| matplotlib* |
| bokeh* (if intending to use graphic interactive charts) |
| DEAP (if using Genetic Algorithm) |
asterisk (*) indicates that these packages are included in anaconda.
This project was developed at the ebio lab at SoongSil University under the guidance of Dr. Kwang-Hwi Cho.