admet_designer

A program for building machine learning models and predicting ADMET properties.

openbabel and rdkit need to be installed with the following commands:

./anaconda_directory/bin/conda install -c openbabel openbabel ./anaconda_directory/bin/conda install -c conda-forge rdkit

MD programs installation

Molecular Discovery programs (VolSurf3 and MoKa) are required for computing descriptors. They should be installed in the appropriate folders: VolSurf3 within the volsurf3 directory and MoKa within the moka_suite directory. Licenses should be pasted in the md_licenses.txt file.