/sqm-ml

Code to create a Hybrid Semiempirical Quantum Chemical - Machine Learning (SQM-ML) scoring function for protein-ligand interactions

Primary LanguagePython

Installation instructions for linux/ubuntu

Create a conda environment and load it every time you want to run this code:

conda env create -f sqenv.yml
conda activate sqenv

If a module is missing install it with pip:

pip install <module name>

To install CROCpy for cROC and BEDROC curve computation, do following in the repository:

    cd thirdparty
    tar xfz CROCpy3-1.1.26.tar.gz
    cd CROCpy3-1.1.26
    python setup.py install

additionally install:

    pip install seaborn
    conda install -c plotly plotly
    conda install -c conda-forge umap-learn