MolMiner

MolMiner consolidates tools for small-molecule virtual screening. It includes custom scripts for data preprocessing, molecular docking (Autodock Vina), and ML/DL model development (Scikit-Learn and Keras). Using MolMiner is optional and was created to streamline environment setup without manually sourcing relevant Python project packages.

Installation

PyPI

Installation of MolMiner is done as follows:

pip install MolMiner

During testing using pip, Autodock Vina could not be installed. This is a pip install problem (issue here). As a result, the Autodock Vina package is not a part of the MolMiner when installed using pip. Users who want docking should install it using Conda.

Conda

conda create -n MolMiner
conda activate molminer
pip install MolMiner

Then install Autodock Vina and AutoDockTools_py3 scripts:

conda install -c conda-forge vina
pip install git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3

Quickstart

Tutorials will be forthcoming.