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ECIF
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Extended Connectivity Interaction Features
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ECIF
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# ECIF 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
