# 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**.

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## Dataset Statistics
- MCP lengths: **4–25 amino acids** (average 10)  
- **78%** of MCPs contain one or more **non-canonical amino acids**  

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## 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`  |

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## 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/