Create README.md

README.md

@@ -0,0 +1,43 @@
+# Unified All-Atom Molecule Generation with Neural Fields — MCPP Dataset
+
+We curated a dataset of **186,685 MCP–protein complexes** (`mcpp_dataset.tar.gz`) starting from **641 protein–MCP complexes** from the **[RCSB PDB](https://www.rcsb.org/)** using a **“mutate-then-relax”** strategy:
+
+## Dataset Generation Pipeline
+
+1. **Mutation:**  
+   MCPs were randomly mutated at **1 to 8 sites** using **213 distinct amino acids**.
+
+2. **Relaxation:**  
+   Mutated complexes were relaxed using **FastRelax in Rosetta**, which iteratively performs side-chain packing and all-atom minimization.
+
+3. **Selection:**  
+   The best complexes were chosen based on **lowest interface scores**.
+
+---
+
+## Dataset Statistics
+- MCP lengths: **4–25 amino acids** (average 10)  
+- **78%** of MCPs contain one or more **non-canonical amino acids**  
+
+---
+
+## Dataset Splits
+The dataset is split using a clustering-based approach. The **test set** covers **100 protein pockets**:
+
+| Split         | File             |
+|---------------|----------------|
+| Training set  | `train_data.pt` |
+| Validation set| `val_data.pt`   |
+| Test set      | `test_data.pt`  |
+
+---
+
+## How to Use
+
+1. **Download and extract:**
+```bash
+tar -xvzf mcpp_dataset.tar.gz
+```
+2. **To generate MCP samples with Funcbind, :**
+```bash
+cp train_data.pt val_data.pt test_data.pt mcpp_dataset/