Code for the paper: A Simple Spatial Extension to the Extended Connectivity Interaction Features for Binding Affinity Prediction

There are two folders (a) data_generation and (b) benchmarking. With (a), one can generate the datasets used in our experiments from the base mol and mol2 files. To generate the ligand, ECIF and PDECIF datasets used in our experiments, one should download the data_generation_input.zip file from https://drive.google.com/file/d/1PKpgao0aHuMKNilx-R-9eRhgyMzjsyKW/view?usp=sharing and place the extracted content (proteins and ligands folders) in the data_generation\input\ folder. Note: We downloaded the PDB_Atom_Keys.csv file used in the original ECIF paper from: https://github.com/DIFACQUIM/ECIF.

With (b), one can perform the benchmarking we did. To run the exact benchmarks which generated the values in the paper, download the benchmarking_input.zip folder from https://drive.google.com/file/d/1np3AaJwkoyugGoQ6d5IPYd2DlefS0Clw/view?usp=sharing, then extract and place the folders (datasets and responses) in \benchmarking\input\. Executing the file in benchmarking\code\ will run all the benchmarks and output the results to benchmarking\output.