cd examples/multiple_molecules_mol2_CASF
# calculating distance with mdtraj
python ../../gen_features.py -inp input.dat -mode mdtraj
# calculating distance with numpy
python ../../gen_features.py -inp input.dat -mode numpy
Including training, validating and testing features, as well corresponding labels.
cd ./datasets
conda install -c anaconda numpy pandas
conda install -c omnia mdtraj
conda install -c conda-forge biopandas
conda install -c rdkit rdkit
# optional
conda install -c psi4
conda install -c iwatobipen psikit