QSAR Pipeline

QSAR Pipeline is an attempt to provide a fast and reproducible pipeline for preprocessing and computing molecular descriptors for QSAR modelling. Molecular descriptors are computed via RDKit and Mordred.

This library was developed for my own needs, documentation is therefore lacking. If you have any questions or problems using it feel free to reach out and open an issue.

Setup

Install the dependencies via conda:

# Option 1: create environment by hand
conda create -n "qsar-pipeline" -c conda-forge python=3.8 rdkit=2021.03.4 openbabel=3.1.1

# Activate environment
conda activate qsar-pipeline

then install qsar_pipeline via poetry.

poetry install 

Usage

Usage examples can be found in the examples folder.