Extended Connectivity Interaction Features
CONTENTS
Notebooks
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
Folders
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
Notes:
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