01_ECIF_Calculation / ecif.py: Functions for atom definition and ECIF calculation

02_Examples(Descriptors): How to compute ECIF, ELEMENTS and RDKit descriptors

03_Examples(ModelTraining): Machine-learning algorithms used to derive the models

04_Scoring: Use of the best obtained models for re-scoring of protein-ligand complexes

Descriptors: csv files with ECIF, ELEMENTS and RDKit descriptors for all the protein-ligand complexes employed

Example_Structures: five pairs of protein-ligand complexes

RawData(Results): csv files needed to reproduce all results shown in the manuscript

1. Receptor PDB files are assumed to contain coordinates for all heavy atoms

2. To avoid errors and ensure correct evaluation of the protein-ligand complexes, it is recommended to prepare the ligands using X-tool and ChemAxon's Standardizer