Update README.md (#6)

- Update README.md (553e81b86c0654a37a8751600d3939a7c134858f)


Co-authored-by: Jiaxin <[email protected]>

README.md

@@ -5,4 +5,27 @@ configs:
 - config_name: labels
   data_files: labels/*.csv
 license: mit
----
+---
+# Overview
+We present MoleculeCLA: a large-scale dataset consisting of approximately 140,000 small molecules derived from computational ligand-target binding analysis, providing nine properties that cover chemical, physical, and biological aspects.
+
+| Aspect   | Glide Property (Abbreviation) | Description                                   | Molecular Characteristics     |
+|----------|--------------------------------|-----------------------------------------------|------------------------------|
+| Chemical | glide\_lipo (lipo)             | Hydrophobicity                                | Atom type, number            |
+|          | glide\_hbond (hbond)           | Hydrogen bond formation propensity            | Atom type, number            |
+| Physical | glide\_evdw (evdw)             | Van der Waals energy                          | Size and polarizability      |
+|          | glide\_ecoul (ecoul)           | Coulomb energy                                | Ionic state                  |
+|          | glide\_esite (esite)           | Polar thermodynamic contribution              | Polarity                     |
+|          | glide\_erotb (erotb)           | Rotatable bond constraint energy              | Rotational flexibility       |
+|          | glide\_einternal (einternal)   | Internal torsional energy                     | Rotational flexibility       |
+| Biological | docking\_score (docking)      | Docking score                                 | Binding affinity              |
+|          | glide\_emodel (emodel)         | Model energy                                  | Binding affinity              |
+
+# Data Format
+- The 'data.csv' file contains information on scaffold splitting for training, testing, and validation sets, along with the SMILES representations of molecules and their corresponding molecular IDs for identification.
+
+- The 'labels/*.csv' file contains data on molecular properties derived from binding analysis, along with their corresponding molecule IDs, Each file name corresponds to a specific protein target name.
+
+- The 'diversity_molecule_set.pkl' file contains the 3D coordinates of molecules, necessary for 3D-based molecular representation learning methods.
+
+[View All Related Code on GitHub](https://github.com/Zhenger959/MoleculeCLA/edit/main/README.md)