Tutorials_MDFPs

Tutorial 1:

1. Prepare input files for GROMACS from SMILES or SDF files.
2. Run MD Simulations

Tutorial 2:

1. Compose MDFPs from GROMACS trajectory files.
2. Customize MDFPs

Tutorial 3:

1. Train machine learning models on standard descriptors
2. Train machine learning models on customized MDFPs

Tutorial 4:

1. Build Protein-Ligand MDFPs

WARNING: Trajectory files for ex2 and ex4 are so far not provided due to memory limitations!!!