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Project description
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
Optionally install Autodock Vina and AutoDockTools:
conda install -c conda-forge vina
pip install git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3
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