FIFI is a molecular fingerprint, containing hybrid information from ligand- and structure-based drug design.
Requirements
- Python 3 (FIFI was initially developed in Python 3.8)
- NumPy
- Pandas
- RDKit
How to use
- Prepare the files containing sdf of docked ligands, and pdb of the receptor
- Use fifi_vicinity module to extract vicinity atoms
- Use fifi_generating_fp module to translate the atoms into fingerprints, saved as pickle
- Use fifi_pickle_load module to get a dataframe version from the generated FIFI FP, and further can be used as a machine learning input
Example to use
please refer to the jupyter notebook FIFI example